NP-MRD: Showing NP-Card for 25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid (NP0029218)

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Record Information

Version

2.0

Created at

2021-06-19 20:54:13 UTC

Updated at

2021-06-29 23:56:27 UTC

NP-MRD ID

NP0029218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid

Provided By

JEOL Database JEOL Logo

Description

25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid is found in Pinus luchuensis. 25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid was first documented in 2000 (Wada, S., et al.). Based on a literature review very few articles have been published on 3alpha-Methoxy-25,26,27-trinorlanosta-9(11)-ene-24-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122543D          

 77 80  0  0  0  0            999 V2000
   -6.1609   -3.0340   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.1334    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -0.7499    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2686   -1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4304   -0.3163   -0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8530    0.5169    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9804    2.0164   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.2927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.2747   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.3152   -0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3987    2.1253    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8404   -1.4661    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5056   -1.1203    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.9664    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 36  1  0  0  0  0
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M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.1609   -3.0340   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.1334    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9560   -0.2686   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -0.3163   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9804    2.0164   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.2927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.2747   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5564    0.6799    0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3987    2.1253    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.4696    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2024    0.3065   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.7994    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.6421    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -0.7122    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    0.2130    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5055    2.0826    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.0156    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    1.3739    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 25 23  1  0
 23 22  1  0
 22 21  1  0
 13 11  1  0
 11 10  1  0
 11 12  1  6
 13 21  1  0
 10  9  1  0
  4  3  1  0
  4  5  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
  6  7  1  6
 23 24  1  1
 16 14  1  0
  6  8  1  0
  3  2  1  0
 28 27  1  0
 16 17  1  0
 27 26  1  0
 17 18  1  0
 26 25  1  0
 18 20  1  0
  8 25  1  0
 18 19  2  0
 29 28  1  0
 29 30  1  1
  6  5  1  0
 29 31  1  0
 28 71  1  1
 11 23  1  0
 25 66  1  6
  6 28  1  0
  2  1  1  0
 16 54  1  0
 16 55  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  6
  5 38  1  0
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 27 69  1  0
 27 70  1  0
 10 44  1  0
 10 45  1  0
  9 43  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 26 67  1  0
 26 68  1  0
 22 61  1  0
 22 62  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  1
 21 59  1  0
 21 60  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 24 63  1  0
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 24 65  1  0
 17 56  1  0
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 20 58  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652306192122543D          

 77 80  0  0  0  0            999 V2000
   -6.1609   -3.0340   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.1334    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -0.7499    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2686   -1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4304   -0.3163   -0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8530    0.5169    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9804    2.0164   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.2927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.2747   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.3152   -0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5564    0.6799    0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3987    2.1253    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.4696    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2001    0.9709    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2024    0.3065   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.7994    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9868   -0.6421    1.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3689   -0.7122    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    0.2130    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -1.9818    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.1283    2.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5824    1.2829    2.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7669    0.4390    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330   -1.0443    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.8734    1.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5888    0.5563    3.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0661    0.8756    2.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6110    0.1050    1.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1861    0.0678    1.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7476   -0.6474    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.4631    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -2.9130    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -4.0534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -2.8906   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.6558    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.7397   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.9045   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.0336   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -1.3667   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.2719   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    2.2858   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    2.6884    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.6829   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.0729   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -1.3414   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.3858   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.2392   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    2.8893    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.6072    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    2.0506    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.7815   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.5306   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6772   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    1.2329    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.4030    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.0723    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -1.2545    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -1.8938    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5004    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.1149    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    0.9693    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.3389    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.4661    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.7126    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -1.1203    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.9664    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.1178    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.5050    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    0.5844    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.9555    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.9462    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8798    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -1.5884    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -0.0223    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    2.0826    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.0156    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    1.3739    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 25 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 21  1  0  0  0  0
 10  9  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
  3 29  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  6  0  0  0
 23 24  1  1  0  0  0
 16 14  1  0  0  0  0
  6  8  1  0  0  0  0
  3  2  1  0  0  0  0
 28 27  1  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 17 18  1  0  0  0  0
 26 25  1  0  0  0  0
 18 20  1  0  0  0  0
  8 25  1  0  0  0  0
 18 19  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
  6  5  1  0  0  0  0
 29 31  1  0  0  0  0
 28 71  1  1  0  0  0
 11 23  1  0  0  0  0
 25 66  1  6  0  0  0
  6 28  1  0  0  0  0
  2  1  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 35  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  9 43  1  0  0  0  0
  7 40  1  0  0  0  0
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 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  1  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 14 50  1  6  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 20 58  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-18(8-11-24(29)30)19-12-16-28(6)21-9-10-22-25(2,3)23(31-7)14-15-26(22,4)20(21)13-17-27(19,28)5/h13,18-19,21-23H,8-12,14-17H2,1-7H3,(H,29,30)/t18-,19-,21-,22+,23-,26-,27-,28+/m1/s1

> <INCHI_KEY>
SIYBXEYFWKPLJC-SVEZTZEWSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.53772790875576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S,5R,7R,10S,11S,14R,15R)-5-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.302638139333333

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.792754122845345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126415557349242

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
126.62729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,5R,7R,10S,11S,14R,15R)-5-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.1609   -3.0340   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.1334    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -0.7499    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2686   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -0.3163   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.5169    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9804    2.0164   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.2927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.2747   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.3152   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.6799    0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3987    2.1253    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.4696    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2001    0.9709    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2024    0.3065   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.7994    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.6421    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -0.7122    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    0.2130    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -1.9818    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.1283    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.2829    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.4390    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330   -1.0443    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.8734    1.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5888    0.5563    3.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.8756    2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.1050    1.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1861    0.0678    1.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7476   -0.6474    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.4631    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -2.9130    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -4.0534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -2.8906   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.6558    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.7397   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.9045   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.0336   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -1.3667   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.2719   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    2.2858   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    2.6884    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.6829   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.0729   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -1.3414   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.3858   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.2392   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    2.8893    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.6072    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    2.0506    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.7815   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.5306   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6772   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    1.2329    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.4030    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.0723    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -1.2545    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -1.8938    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5004    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.1149    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    0.9693    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.3389    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.4661    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.7126    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -1.1203    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.9664    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.1178    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.5050    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    0.5844    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.9555    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.9462    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8798    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -1.5884    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -0.0223    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    2.0826    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.0156    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    1.3739    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 25 23  1  0
 23 22  1  0
 22 21  1  0
 13 11  1  0
 11 10  1  0
 11 12  1  6
 13 21  1  0
 10  9  1  0
  4  3  1  0
  4  5  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
  6  7  1  6
 23 24  1  1
 16 14  1  0
  6  8  1  0
  3  2  1  0
 28 27  1  0
 16 17  1  0
 27 26  1  0
 17 18  1  0
 26 25  1  0
 18 20  1  0
  8 25  1  0
 18 19  2  0
 29 28  1  0
 29 30  1  1
  6  5  1  0
 29 31  1  0
 28 71  1  1
 11 23  1  0
 25 66  1  6
  6 28  1  0
  2  1  1  0
 16 54  1  0
 16 55  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  6
  5 38  1  0
  5 39  1  0
 27 69  1  0
 27 70  1  0
 10 44  1  0
 10 45  1  0
  9 43  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 26 67  1  0
 26 68  1  0
 22 61  1  0
 22 62  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  1
 21 59  1  0
 21 60  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.161  -3.034  -0.233  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.310  -2.133   0.463  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.639  -0.750   0.250  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.956  -0.269  -1.032  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.430  -0.316  -0.921  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.853   0.517   0.260  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.980   2.016  -0.117  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.323   0.293   0.466  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.520  -0.275  -0.468  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.996  -0.315  -0.420  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.556   0.680   0.613  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.399   2.125   0.043  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.033   0.470   1.073  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.200   0.971   0.176  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.202   0.307  -1.205  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.591   0.799   0.842  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.987  -0.642   1.171  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.369  -0.712   1.766  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.124   0.213   2.008  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.735  -1.982   2.033  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.045   1.128   2.484  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.582   1.283   2.944  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.767   0.439   1.955  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.833  -1.044   2.457  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.725   0.873   1.769  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.589   0.556   3.003  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.066   0.876   2.796  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.611   0.105   1.576  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.186   0.068   1.501  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.748  -0.647   2.764  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.844   1.463   1.484  0.00  0.00           C+0
HETATM   32  H   UNK     0      -7.197  -2.913   0.098  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.841  -4.053   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.091  -2.891  -1.314  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.728  -0.656   0.139  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.293   0.740  -1.289  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.248  -0.905  -1.875  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.015   0.034  -1.875  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.127  -1.367  -0.815  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.284   2.272  -0.926  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.967   2.286  -0.490  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.753   2.688   0.715  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.934  -0.683  -1.385  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.365  -0.073  -1.422  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.320  -1.341  -0.214  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.364   2.386  -0.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.952   2.239  -0.895  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.773   2.889   0.731  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.193  -0.607   1.196  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.083   2.051   0.018  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.108  -0.782  -1.131  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.128   0.531  -1.748  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.383   0.677  -1.825  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.351   1.233   0.176  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.639   1.403   1.757  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.293  -1.072   1.900  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.983  -1.254   0.264  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.635  -1.894   2.411  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.604   0.500   3.186  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.521   2.115   2.473  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.459   0.969   3.986  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.291   2.339   2.900  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.840  -1.466   2.443  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.197  -1.713   1.869  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.506  -1.120   3.500  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.748   1.966   1.665  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.217   1.118   3.869  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.529  -0.505   3.267  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.591   0.584   3.711  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.207   1.956   2.692  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.323  -0.946   1.747  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.812  -0.880   2.640  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.225  -1.588   2.967  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.664  -0.022   3.659  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.505   2.083   2.320  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.667   2.016   0.563  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.934   1.374   1.575  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    4   29    2   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    7    8    5   28                                             
CONECT    7    6   40   41   42                                             
CONECT    8    9    6   25                                                  
CONECT    9    8   10   43                                                  
CONECT   10   11    9   44   45                                             
CONECT   11   13   10   12   23                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   21   14   49                                             
CONECT   14   13   15   16   50                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   58                                                       
CONECT   21   22   13   59   60                                             
CONECT   22   23   21   61   62                                             
CONECT   23   25   22   24   11                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26    8   66                                             
CONECT   26   27   25   67   68                                             
CONECT   27   28   26   69   70                                             
CONECT   28   27   29   71    6                                             
CONECT   29    3   28   30   31                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   75   76   77                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -6.1609   -3.0340   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.1334    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -0.7499    0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9560   -0.2686   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -0.3163   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.5169    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9804    2.0164   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.2927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.2747   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.3152   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.6799    0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3987    2.1253    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.4696    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2001    0.9709    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2024    0.3065   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.7994    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.6421    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -0.7122    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    0.2130    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -1.9818    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.1283    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.2829    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.4390    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330   -1.0443    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.8734    1.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5888    0.5563    3.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.8756    2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.1050    1.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1861    0.0678    1.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7476   -0.6474    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.4631    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -2.9130    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -4.0534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -2.8906   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.6558    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2480   -0.9045   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.0336   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7529    2.6884    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.6829   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.0729   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -1.3414   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.3858   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.2392   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    2.8893    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.6072    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    2.0506    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.7815   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.5306   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.6772   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    1.2329    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.4030    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.0723    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -1.2545    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -1.8938    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5004    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.1149    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    0.9693    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.3389    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.4661    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.7126    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -1.1203    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.9664    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.1178    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.5050    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    0.5844    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.9555    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.9462    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8798    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -1.5884    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -0.0223    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    2.0826    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    2.0156    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    1.3739    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 25 23  1  0
 23 22  1  0
 22 21  1  0
 13 11  1  0
 11 10  1  0
 11 12  1  6
 13 21  1  0
 10  9  1  0
  4  3  1  0
  4  5  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
  6  7  1  6
 23 24  1  1
 16 14  1  0
  6  8  1  0
  3  2  1  0
 28 27  1  0
 16 17  1  0
 27 26  1  0
 17 18  1  0
 26 25  1  0
 18 20  1  0
  8 25  1  0
 18 19  2  0
 29 28  1  0
 29 30  1  1
  6  5  1  0
 29 31  1  0
 28 71  1  1
 11 23  1  0
 25 66  1  6
  6 28  1  0
  2  1  1  0
 16 54  1  0
 16 55  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  6
  5 38  1  0
  5 39  1  0
 27 69  1  0
 27 70  1  0
 10 44  1  0
 10 45  1  0
  9 43  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 26 67  1  0
 26 68  1  0
 22 61  1  0
 22 62  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
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 21 59  1  0
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 14 50  1  6
 15 51  1  0
 15 52  1  0
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 24 63  1  0
 24 64  1  0
 24 65  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Value	Source
3a-Methoxy-25,26,27-trinorlanosta-9(11)-ene-24-Oate	Generator
3a-Methoxy-25,26,27-trinorlanosta-9(11)-ene-24-Oic acid	Generator
3alpha-Methoxy-25,26,27-trinorlanosta-9(11)-ene-24-Oate	Generator
3Α-methoxy-25,26,27-trinorlanosta-9(11)-ene-24-Oate	Generator
3Α-methoxy-25,26,27-trinorlanosta-9(11)-ene-24-Oic acid	Generator

Chemical Formula

C₂₈H₄₆O₃

Average Mass

430.6730 Da

Monoisotopic Mass

430.34470 Da

IUPAC Name

(4R)-4-[(2S,5R,7R,10S,11S,14R,15R)-5-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(2S,5R,7R,10S,11S,14R,15R)-5-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C28H46O3/c1-18(8-11-24(29)30)19-12-16-28(6)21-9-10-22-25(2,3)23(31-7)14-15-26(22,4)20(21)13-17-27(19,28)5/h13,18-19,21-23H,8-12,14-17H2,1-7H3,(H,29,30)/t18-,19-,21-,22+,23-,26-,27-,28+/m1/s1

InChI Key

SIYBXEYFWKPLJC-SVEZTZEWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pinus luchuensis	JEOL database	Wada, S., et al, J. Nat. Prod. 63, 1055 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
Pinguisane sesquiterpenoid
Sesquiterpenoid
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	6.3	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.63 m³·mol⁻¹	ChemAxon
Polarizability	52.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10242670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wada, S., et al. (2000). Wada, S., et al, J. Nat. Prod. 63, 1055 (2000). J. Nat. Prod..

Showing NP-Card for 25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid (NP0029218)

MOL for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

3D MOL for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

3D SDF for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

3D-SDF for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

PDB for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

3D PDB for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

SMILES for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

INCHI for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

Structure for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)

3D Structure for NP0029218 (25,26,27-trisnor-3alpha-methoxy-lanost-9(11)-en-24-oic acid)