NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0212996)

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Record Information

Version

2.0

Created at

2022-09-05 11:50:12 UTC

Updated at

2022-09-05 11:50:12 UTC

NP-MRD ID

NP0212996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

Description

Tetraacetyldaucosterol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate is found in Corymbia citriodora, Dorstenia mannii, Eucalyptus globulus, Iryanthera lancifolia, Gymnosporia diversifolia and Rosa transmorrisonensis. Based on a literature review very few articles have been published on Tetraacetyldaucosterol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213502D          

 53 57  0  0  1  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  1  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
   10.1937    3.0504    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555    2.7412   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    1.3057   -0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0775    1.0617    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746   -0.2209    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -0.7599    0.6462 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1464   -2.1734    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.0105    0.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1472    1.4282    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.7632   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.7591    0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5554    0.6296   -0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7291    1.8090    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.5363    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.3847    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.3539    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.0001    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5945   -0.9220   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.2268    0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2823   -2.3428   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2340   -2.2071   -1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7810   -1.6821   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -0.4121   -2.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306    0.2861   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    1.6393   -3.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -0.2152   -4.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3800   -1.4323   -0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8707   -2.2242    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1819   -2.6948    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6398   -3.5107    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8751   -2.3804   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9736   -0.1051    0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1992    0.8595   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1443    1.8407   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3125    2.8102   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    1.8746    0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970   -0.0361    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1433    1.5395    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    1.9392    3.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    2.3183    1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.1120   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.9894    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -0.7867   -0.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4412   -1.0540   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.6026    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7186   -1.8289    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -1.5262    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.5015    0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8796   -0.8243   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238    0.4734   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.9983   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   -0.9803   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.9476    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5037    1.9248    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6872   -2.1120    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   -2.5135    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8767    1.6135   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    2.1543    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    1.7044   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.7822    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.9933    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.7078   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    2.0743    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    2.6704   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    2.4089    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3488    3.2000   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    0.8280    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    2.8363    3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 53121  1  0
M  END


  Mrv1652309052213502D          

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 49 50  1  1  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O10/c1-11-30(24(2)3)13-12-25(4)34-16-17-35-33-15-14-31-22-32(18-20-42(31,9)36(33)19-21-43(34,35)10)52-41-40(51-29(8)47)39(50-28(7)46)38(49-27(6)45)37(53-41)23-48-26(5)44/h14,24-25,30,32-41H,11-13,15-23H2,1-10H3/t25-,30-,32+,33+,34-,35+,36+,37-,38-,39+,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
JCNOHQSTTZAMOE-STUKLFKUSA-N

> <FORMULA>
C43H68O10

> <MOLECULAR_WEIGHT>
745.007

> <EXACT_MASS>
744.48124839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.19638452840115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
7.838142787666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.073625684021443

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
198.78540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.419  -3.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.942  -1.715   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.412  -4.341   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.372  -6.061   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.842  -8.686   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.294  -9.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.771 -10.948   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.277  -7.687   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   19   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   15   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   12   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   11    8   50                                             
CONECT   50   49                                                            
CONECT   51    3   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₈O₁₀

Average Mass

745.0070 Da

Monoisotopic Mass

744.48125 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(C)C

InChI Identifier

InChI=1S/C43H68O10/c1-11-30(24(2)3)13-12-25(4)34-16-17-35-33-15-14-31-22-32(18-20-42(31,9)36(33)19-21-43(34,35)10)52-41-40(51-29(8)47)39(50-28(7)46)38(49-27(6)45)37(53-41)23-48-26(5)44/h14,24-25,30,32-41H,11-13,15-23H2,1-10H3/t25-,30-,32+,33+,34-,35+,36+,37-,38-,39+,40-,41-,42+,43-/m1/s1

InChI Key

JCNOHQSTTZAMOE-STUKLFKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corymbia citriodora	LOTUS Database	35616633
Dorstenia mannii	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Iryanthera lancifolia	LOTUS Database	35616633
Maytenus diversifolia	LOTUS Database	35616633
Rosa transmorrisonensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Delta-5-steroid
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	7.84	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	198.79 m³·mol⁻¹	ChemAxon
Polarizability	87.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10205688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12895763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0212996)

MOL for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D MOL for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D SDF for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

PDB for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D PDB for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

SMILES for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

INCHI for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

Structure for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D Structure for NP0212996 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)