NP-MRD: Showing NP-Card for 29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide (NP0043669)

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Record Information

Version

2.0

Created at

2021-06-21 01:00:37 UTC

Updated at

2021-06-30 00:19:29 UTC

NP-MRD ID

NP0043669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide

Provided By

JEOL Database JEOL Logo

Description

29-Nor-7beta,8beta:9,30-Diepoxy-5alpha-lanostane-24-ene-3,30-dione belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide is found in Penares sp. 29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide was first documented in 2013 (Kolesnikova, S. A., et al.). Based on a literature review very few articles have been published on 29-Nor-7beta,8beta:9,30-Diepoxy-5alpha-lanostane-24-ene-3,30-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.5937    1.8245   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
  9 19  1  0
 30 31  1  0
 25 26  2  0
 31 33  1  0
  9  7  1  0
 16 33  1  0
  7  6  1  0
 27 29  1  0
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 21 23  1  0
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  4  2  2  3
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 16 17  1  0
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 33 12  1  0
 29 72  1  6
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 15 13  1  0
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 20 58  1  0
 20 59  1  0
 20 60  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END


  Mrv1652306212103003D          

 75 80  0  0  0  0            999 V2000
   -0.1839   -8.2769    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -6.7896    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -6.1605   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -6.1283    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -4.6615    1.6719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0037   -3.9346    2.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2627   -2.4136    2.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6356   -2.1872    3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.6177    1.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3070   -1.8631    0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6731   -0.6092    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4516    0.2758    0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5591   -0.0147   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -1.0581   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    1.1329   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.1656   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6801    1.9751    0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6230    0.5289    1.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1884   -0.0593    1.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0011    3.5813   -1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8549    4.7074    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.7002   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6209    4.9809   -2.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8333    5.3806   -4.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    5.0156   -3.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8618    5.0817   -4.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    3.7277   -2.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5119    3.6271   -1.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7168    2.3896   -0.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4644    2.5432    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.7354   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1942   -8.7041    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -8.5025    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -8.7833   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3956   -5.0702   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9380   -6.6951    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.5717    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -4.2038    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -4.4047    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -4.0929    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4459   -2.3099    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.1858    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.8911    4.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -1.9875    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9315   -0.8728   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3141    2.6588    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.5437    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.1040    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.2032    3.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5899    1.6172    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    5.7026   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    4.7176    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.5965    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.8578   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6361   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    5.8701   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    4.9465   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    5.9058   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    5.1874   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    5.9470   -4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    4.1845   -4.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.8741   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    4.5149   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.5925   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.8245   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 19  1  0  0  0  0
 30 31  1  0  0  0  0
 25 26  2  0  0  0  0
 31 33  1  0  0  0  0
  9  7  1  0  0  0  0
 16 33  1  0  0  0  0
  7  6  1  0  0  0  0
 27 29  1  0  0  0  0
  6  5  1  0  0  0  0
 21 23  1  0  0  0  0
  5  4  1  0  0  0  0
 21 29  1  0  0  0  0
  4  2  2  3  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 33 12  1  0  0  0  0
 29 72  1  6  0  0  0
 19 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
  9 49  1  6  0  0  0
 19 12  1  0  0  0  0
 16 15  1  6  0  0  0
 24 25  1  0  0  0  0
 12 13  1  6  0  0  0
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 25 27  1  0  0  0  0
 33 32  1  1  0  0  0
 31 32  1  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  1  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 15 13  1  0  0  0  0
 12 11  1  0  0  0  0
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 11 52  1  0  0  0  0
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 10 50  1  0  0  0  0
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  7 45  1  1  0  0  0
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  4 40  1  0  0  0  0
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 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
  8 46  1  0  0  0  0
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 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
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 20 58  1  0  0  0  0
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 20 60  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]4(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]31O[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@]41C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O4/c1-17(2)8-7-9-18(3)20-10-13-27-24(31)33-28(15-14-25(20,27)5)26(6)12-11-22(30)19(4)21(26)16-23-29(27,28)32-23/h8,18-21,23H,7,9-16H2,1-6H3/t18-,19+,20-,21+,23+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
JFOQUYRXHWENJD-LTNZZSCCSA-N

> <FORMULA>
C29H42O4

> <MOLECULAR_WEIGHT>
454.651

> <EXACT_MASS>
454.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.86790316537097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,6S,7S,11S,12S,15R,16R)-7,11,15-trimethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosane-8,19-dione

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
6.0996023096666665

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.783996730755263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.255409516368572

> <JCHEM_POLAR_SURFACE_AREA>
55.900000000000006

> <JCHEM_REFRACTIVITY>
127.46259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6S,7S,11S,12S,15R,16R)-7,11,15-trimethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosane-8,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
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    0.0416   -6.7896    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -6.1605   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -6.1283    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -4.6615    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -3.9346    2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.4136    2.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6356   -2.1872    3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.6177    1.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3070   -1.8631    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.6092    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.2758    0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9942   -4.5717    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -4.2038    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -4.4047    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -4.0929    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.0679    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -2.3099    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.1858    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.8911    4.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -1.9875    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -2.0391    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7462    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.8728   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.1337    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.2138    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    2.6588    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.5437    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.1040    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.2032    3.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.2173    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.6172    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    5.7026   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    4.7176    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.5965    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.8578   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6361   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    5.8701   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    4.9465   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    5.9058   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    5.1874   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    5.9470   -4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    4.1845   -4.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.8741   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    4.5149   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.5925   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.8245   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 19  1  0
 30 31  1  0
 25 26  2  0
 31 33  1  0
  9  7  1  0
 16 33  1  0
  7  6  1  0
 27 29  1  0
  6  5  1  0
 21 23  1  0
  5  4  1  0
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  4  2  2  3
  2  1  1  0
 16 17  1  0
 27 28  1  0
 33 12  1  0
 29 72  1  6
 19 18  1  0
  7  8  1  0
 18 17  1  0
  9 49  1  6
 19 12  1  0
 16 15  1  6
 24 25  1  0
 12 13  1  6
 24 23  1  0
 21 22  1  1
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 31 32  1  0
 21 16  1  0
 19 20  1  1
 29 30  1  0
  2  3  1  0
 15 13  1  0
 12 11  1  0
 13 14  2  0
 24 66  1  0
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 27 68  1  1
 23 64  1  0
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 30 73  1  0
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 10 50  1  0
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  6 43  1  0
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  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.184  -8.277   0.666  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.042  -6.790   0.584  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.455  -6.160  -0.690  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.634  -6.128   1.597  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.964  -4.662   1.672  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.004  -3.935   2.620  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.263  -2.414   2.789  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.636  -2.187   3.430  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.084  -1.618   1.467  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.307  -1.863   0.815  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.673  -0.609   0.002  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.452   0.276   0.101  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.559  -0.015  -1.038  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.720  -1.058  -1.647  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.296   1.133  -1.267  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.855   2.166  -0.352  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.680   1.975   0.961  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.623   0.529   1.528  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.188  -0.059   1.488  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.613   0.524   2.679  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.001   3.581  -1.030  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.855   4.707   0.027  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.413   3.700  -1.683  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.621   4.981  -2.477  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.544   5.117  -3.522  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.833   5.381  -4.688  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.103   5.016  -3.027  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.862   5.082  -4.216  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.077   3.728  -2.175  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.512   3.627  -1.611  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.717   2.390  -0.803  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.464   2.543   0.613  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.554   1.735  -0.106  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.194  -8.704   1.601  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.254  -8.502   0.607  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.326  -8.783  -0.160  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.506  -6.421  -0.852  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.396  -5.070  -0.689  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.126  -6.528  -1.542  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.938  -6.695   2.478  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.994  -4.572   2.035  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.953  -4.204   0.680  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.060  -4.405   3.612  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.028  -4.093   2.284  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.492  -2.068   3.507  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.446  -2.310   2.704  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.711  -1.186   3.860  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.807  -2.891   4.252  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.846  -1.988   0.769  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.081  -2.039   1.571  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.276  -2.746   0.167  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.932  -0.873  -1.029  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.556  -0.134   0.444  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.735   2.214   0.786  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.314   2.659   1.735  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.022   0.544   2.547  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.308  -0.104   0.950  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.190   0.203   3.636  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.663   0.217   2.666  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.590   1.617   2.700  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.810   5.703  -0.423  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.710   4.718   0.713  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.046   4.596   0.636  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.578   2.858  -2.366  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.195   3.636  -0.918  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.610   5.870  -1.839  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.595   4.947  -2.976  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.080   5.906  -2.413  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.900   5.187  -3.887  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.645   5.947  -4.852  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.784   4.184  -4.840  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.065   2.874  -2.855  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.765   4.515  -1.020  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.231   3.592  -2.437  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.594   1.825  -1.087  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    9    6    8   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10   19    7   49                                             
CONECT   10   11    9   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   33   19   13   11                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   33   17   15   21                                             
CONECT   17   16   18   54   55                                             
CONECT   18   19   17   56   57                                             
CONECT   19    9   18   12   20                                             
CONECT   20   19   58   59   60                                             
CONECT   21   23   29   22   16                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   64   65                                             
CONECT   24   25   23   66   67                                             
CONECT   25   26   24   27                                                  
CONECT   26   25                                                            
CONECT   27   29   28   25   68                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   21   72   30                                             
CONECT   30   31   29   73   74                                             
CONECT   31   30   33   32   75                                             
CONECT   32   33   31                                                       
CONECT   33   31   16   12   32                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
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    0.0416   -6.7896    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -6.1605   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -6.1283    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -4.6615    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -3.9346    2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.4136    2.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6356   -2.1872    3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.6177    1.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3070   -1.8631    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.6092    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.2758    0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5591   -0.0147   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -1.0581   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    1.1329   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.1656   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6801    1.9751    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.5289    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.0593    1.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0011    3.5813   -1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8549    4.7074    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.7002   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    4.9809   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    5.1168   -3.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    5.3806   -4.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    5.0156   -3.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8618    5.0817   -4.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    3.7277   -2.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5119    3.6271   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    2.3896   -0.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4644    2.5432    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.7354   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1942   -8.7041    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -8.5025    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -8.7833   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -6.4207   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -5.0702   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -6.5284   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -6.6951    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.5717    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -4.2038    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -4.4047    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -4.0929    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.0679    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -2.3099    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.1858    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.8911    4.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -1.9875    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -2.0391    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7462    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.8728   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.1337    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.2138    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    2.6588    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.5437    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.1040    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.2032    3.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.2173    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.6172    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    5.7026   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    4.7176    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.5965    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.8578   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6361   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    5.8701   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    4.9465   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    5.9058   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    5.1874   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    5.9470   -4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    4.1845   -4.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.8741   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    4.5149   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.5925   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.8245   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 19  1  0
 30 31  1  0
 25 26  2  0
 31 33  1  0
  9  7  1  0
 16 33  1  0
  7  6  1  0
 27 29  1  0
  6  5  1  0
 21 23  1  0
  5  4  1  0
 21 29  1  0
  4  2  2  3
  2  1  1  0
 16 17  1  0
 27 28  1  0
 33 12  1  0
 29 72  1  6
 19 18  1  0
  7  8  1  0
 18 17  1  0
  9 49  1  6
 19 12  1  0
 16 15  1  6
 24 25  1  0
 12 13  1  6
 24 23  1  0
 21 22  1  1
 25 27  1  0
 33 32  1  1
 31 32  1  0
 21 16  1  0
 19 20  1  1
 29 30  1  0
  2  3  1  0
 15 13  1  0
 12 11  1  0
 13 14  2  0
 24 66  1  0
 24 67  1  0
 27 68  1  1
 23 64  1  0
 23 65  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  1
 18 56  1  0
 18 57  1  0
 17 54  1  0
 17 55  1  0
 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
  7 45  1  1
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
29-Nor-7b,8beta:9,30-diepoxy-5a-lanostane-24-ene-3,30-dione	Generator
29-Nor-7β,8beta:9,30-diepoxy-5α-lanostane-24-ene-3,30-dione	Generator

Chemical Formula

C₂₉H₄₂O₄

Average Mass

454.6510 Da

Monoisotopic Mass

454.30831 Da

IUPAC Name

(1S,2S,4S,6S,7S,11S,12S,15R,16R)-7,11,15-trimethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosane-8,19-dione

Traditional Name

(1S,2S,4S,6S,7S,11S,12S,15R,16R)-7,11,15-trimethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosane-8,19-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]4(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]31O[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@]41C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O4/c1-17(2)8-7-9-18(3)20-10-13-27-24(31)33-28(15-14-25(20,27)5)26(6)12-11-22(30)19(4)21(26)16-23-29(27,28)32-23/h8,18-21,23H,7,9-16H2,1-6H3/t18-,19+,20-,21+,23+,25-,26+,27+,28+,29-/m1/s1

InChI Key

JFOQUYRXHWENJD-LTNZZSCCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Penares sp.	JEOL database	Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Cholane-skeleton
Naphthofuran
Caprolactone
Oxepane
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	5.51	ALOGPS
logP	6.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.78	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.46 m³·mol⁻¹	ChemAxon
Polarizability	52.87 Å³	ChemAxon
Number of Rings	6	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

32674556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102227829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kolesnikova, S. A., et al. (2013). Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013). J. Nat. Prod..

Showing NP-Card for 29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide (NP0043669)

MOL for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D MOL for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D SDF for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D-SDF for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

PDB for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D PDB for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

SMILES for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

INCHI for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

Structure for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D Structure for NP0043669 (29-nor-3-oxo-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)