NP-MRD: Showing NP-Card for 24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid (NP0041107)

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Record Information

Version

2.0

Created at

2021-06-20 23:06:17 UTC

Updated at

2021-06-30 00:15:25 UTC

NP-MRD ID

NP0041107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid

Provided By

JEOL Database JEOL Logo

Description

(9Beta)-3-Oxo-23-desisobutyllanosta-7-ene-23-oic acid 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. 24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid is found in Abies holophylla. 24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid was first documented in 2012 (Xia, J.-H., et al.). Based on a literature review very few articles have been published on (9beta)-3-Oxo-23-desisobutyllanosta-7-ene-23-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101063D          

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     RDKit          3D

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  Mrv1652306212101063D          

 69 72  0  0  0  0            999 V2000
   -2.5248   -0.0481   -3.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.1334   -2.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3781    1.2994   -2.8670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4604    0.9631   -3.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -0.1445   -4.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    2.0691   -4.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.3972   -1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3877    0.5237   -0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5642   -0.0610    1.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1374   -0.1769    0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5065    1.2576    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -1.1061    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.0813    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.6374    3.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4070   -1.7372    2.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7392   -2.0903    3.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6464   -3.2606    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.8486    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -2.4168    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -2.0830    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -3.2737    0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3001   -2.6993    0.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0438   -2.5822    1.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5658   -4.0197    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -1.8977    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1473   -1.0768   -0.9380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -0.6075   -1.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6405   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0806   -2.0624   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.9883   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.0836   -4.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.7736   -4.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.7849   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    2.1811   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    1.5698   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.7199   -4.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.3630   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.5772    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.0147   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -1.0420    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.5805    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.3376    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    2.0442    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    1.5366    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.5052    3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.9539    4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.5984    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.7209    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -3.3995    4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -3.0874    4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -4.2147    3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5761    4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -1.0278    4.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0203    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -3.2824    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -4.3032    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -3.3215   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.7057   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -4.5926    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -4.0166    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -4.5959    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -2.7481   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.6680   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -0.2082   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -1.2349   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.4049   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -2.7984   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -2.4669   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -2.0510   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0  0  0  0
 26 27  1  0  0  0  0
 12 10  1  0  0  0  0
 15 16  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
  7  8  1  0  0  0  0
 28 27  1  0  0  0  0
 28 10  1  0  0  0  0
 12 13  2  0  0  0  0
 25 23  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
 15 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  6  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  2  0  0  0  0
  9  8  1  0  0  0  0
 15 48  1  6  0  0  0
  7 28  1  0  0  0  0
 16 17  1  1  0  0  0
 23 24  1  1  0  0  0
 10 11  1  6  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 26 25  1  0  0  0  0
 25 62  1  6  0  0  0
 28 29  1  1  0  0  0
  4  5  2  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 13 45  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
  7 37  1  6  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 33  1  1  0  0  0
  6 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-16(15-22(28)29)17-9-13-26(6)19-7-8-20-23(2,3)21(27)11-12-24(20,4)18(19)10-14-25(17,26)5/h7,16-18,20H,8-15H2,1-6H3,(H,28,29)/t16-,17-,18-,20+,24-,25-,26+/m1/s1

> <INCHI_KEY>
MOYFRUOSASPJJM-ADGPFQHRSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.603

> <EXACT_MASS>
400.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.80077719578887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoic acid

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
5.778470676333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.911733493580787

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.653857458776699

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47109114298698

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
116.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.5248   -0.0481   -3.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.1334   -2.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3781    1.2994   -2.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    0.9631   -3.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -0.1445   -4.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    2.0691   -4.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.3972   -1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3877    0.5237   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.0610    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -0.1769    0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5065    1.2576    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -1.1061    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.0813    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.6374    3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.7372    2.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7392   -2.0903    3.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6464   -3.2606    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.8486    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -2.4168    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -2.0830    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -3.2737    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.6993    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.5822    1.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5658   -4.0197    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -1.8977    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1473   -1.0768   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.6075   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6405   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0806   -2.0624   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.9883   -3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.0836   -4.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.7736   -4.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.7849   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    2.1811   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    1.5698   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.7199   -4.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.3630   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.5772    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.0147   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -1.0420    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.5805    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.3376    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    2.0442    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    1.5366    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.5052    3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.9539    4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.5984    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.7209    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -3.3995    4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -3.0874    4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -4.2147    3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5761    4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -1.0278    4.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0203    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -3.2824    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -4.3032    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -3.3215   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.7057   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -4.5926    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -4.0166    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -4.5959    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -2.7481   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.6680   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -0.2082   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -1.2349   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.4049   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -2.7984   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -2.4669   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -2.0510   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
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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      -2.525  -0.048  -3.894  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.387   0.133  -2.637  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.378   1.299  -2.867  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.460   0.963  -3.862  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.840  -0.145  -4.199  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.047   2.069  -4.360  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.522   0.397  -1.369  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.388   0.524  -0.074  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.564  -0.061   1.095  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.137  -0.177   0.534  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.506   1.258   0.637  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.141  -1.106   1.235  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.006  -1.081   2.574  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.180  -1.637   3.299  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.407  -1.737   2.365  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.739  -2.090   3.119  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.646  -3.261   4.112  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.193  -0.849   3.932  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.856  -2.417   2.115  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.028  -2.083   2.304  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.505  -3.274   0.925  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.300  -2.699   0.201  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.044  -2.582   1.095  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.566  -4.020   1.454  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.821  -1.898   0.328  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.147  -1.077  -0.938  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.104  -0.608  -1.732  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.432  -0.641  -0.937  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.081  -2.062  -1.026  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.971  -0.988  -3.863  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.136  -0.084  -4.801  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.810   0.774  -4.007  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.969  -0.785  -2.494  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.831   2.181  -3.222  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.895   1.570  -1.941  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.733   1.720  -4.967  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.030   1.363  -1.544  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.624   1.577   0.116  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.339  -0.015  -0.156  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.962  -1.042   1.382  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.632   0.581   1.980  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.460   1.338   0.135  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.145   2.044   0.226  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.341   1.537   1.686  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.699  -0.505   3.184  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.403  -0.954   4.125  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.915  -2.598   3.751  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.579  -0.721   1.970  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.602  -3.400   4.633  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.887  -3.087   4.880  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.435  -4.215   3.629  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.468  -0.576   4.705  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.147  -1.028   4.442  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.338   0.020   3.280  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.362  -3.282   0.241  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.349  -4.303   1.258  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.086  -3.321  -0.677  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.583  -1.706  -0.170  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.297  -4.593   2.019  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.634  -4.017   2.027  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.371  -4.596   0.540  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.258  -2.748  -0.064  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.755  -1.668  -1.632  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.760  -0.208  -0.669  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.184  -1.235  -2.627  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.093   0.405  -2.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.647  -2.798  -0.351  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.009  -2.467  -2.041  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.146  -2.051  -0.772  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    7    1   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4   36                                                       
CONECT    7    8    2   28   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9   10    8   40   41                                             
CONECT   10   12   28    9   11                                             
CONECT   11   10   42   43   44                                             
CONECT   12   25   10   13                                                  
CONECT   13   12   14   45                                                  
CONECT   14   15   13   46   47                                             
CONECT   15   16   14   48   23                                             
CONECT   16   15   19   17   18                                             
CONECT   17   16   49   50   51                                             
CONECT   18   16   52   53   54                                             
CONECT   19   21   16   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   55   56                                             
CONECT   22   23   21   57   58                                             
CONECT   23   22   25   24   15                                             
CONECT   24   23   59   60   61                                             
CONECT   25   12   23   26   62                                             
CONECT   26   27   25   63   64                                             
CONECT   27   26   28   65   66                                             
CONECT   28   27   10    7   29                                             
CONECT   29   28   67   68   69                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
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 17 51  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(9b)-3-oxo-23-Desisobutyllanosta-7-ene-23-Oate	Generator
(9b)-3-oxo-23-Desisobutyllanosta-7-ene-23-Oic acid	Generator
(9beta)-3-oxo-23-Desisobutyllanosta-7-ene-23-Oate	Generator
(9Β)-3-oxo-23-desisobutyllanosta-7-ene-23-Oate	Generator
(9Β)-3-oxo-23-desisobutyllanosta-7-ene-23-Oic acid	Generator

Chemical Formula

C₂₆H₄₀O₃

Average Mass

400.6030 Da

Monoisotopic Mass

400.29775 Da

IUPAC Name

(3R)-3-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoic acid

Traditional Name

(3R)-3-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H40O3/c1-16(15-22(28)29)17-9-13-26(6)19-7-8-20-23(2,3)21(27)11-12-24(20,4)18(19)10-14-25(17,26)5/h7,16-18,20H,8-15H2,1-6H3,(H,28,29)/t16-,17-,18-,20+,24-,25-,26+/m1/s1

InChI Key

MOYFRUOSASPJJM-ADGPFQHRSA-N

Experimental Spectra

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

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
Abies holophylla	JEOL database	Xia, J.-H., et al, Phytochem. 74, 178 (2012)

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
Steroid acid
3-oxo-delta-7-steroid
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
Delta-7-steroid
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	6.39	ALOGPS
logP	5.78	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.45 m³·mol⁻¹	ChemAxon
Polarizability	47.8 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56958608

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xia, J.-H., et al. (2012). Xia, J.-H., et al, Phytochem. 74, 178 (2012). Phytochem..

Showing NP-Card for 24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid (NP0041107)

MOL for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

3D MOL for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

3D SDF for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

3D-SDF for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

PDB for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

3D PDB for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

SMILES for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

INCHI for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

Structure for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)

3D Structure for NP0041107 (24,25,26,27-tetranor-3-oxo-9betaH-lanosta-7-en-23-oic acid)