(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol

C27H46O4 — CID 139401217

IUPAC(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-18(8-11-26(28)14-15-31-17-26)21-6-7-22-20-5-4-19-16-27(29,30)13-12-24(19,2)23(20)9-10-25(21,22)3/h18-23,28-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23+,24+,25-,26?/m1/s1
InChIKeyXYFPQGNTFZGNPT-MZSYAJQJSA-N
MW434.66 g/mol
LogP4.89
Rot. Bonds4

About (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol

(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol (PubChem CID 139401217) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
PubChem CID139401217
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-18(8-11-26(28)14-15-31-17-26)21-6-7-22-20-5-4-19-16-27(29,30)13-12-24(19,2)23(20)9-10-25(21,22)3/h18-23,28-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23+,24+,25-,26?/m1/s1
InChIKeyXYFPQGNTFZGNPT-MZSYAJQJSA-N
XLogP4.89
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol with MolForge

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Related Compounds

4-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol
CID 134451642
4-(3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpentanamide
CID 142274697
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401282
(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 21252267
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-3-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 139401286
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451801
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158512392
CID 102194275
CID 102194275
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol (CID 139401217) is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol is C[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?
The InChIKey is XYFPQGNTFZGNPT-MZSYAJQJSA-N. The full InChI is InChI=1S/C27H46O4/c1-18(8-11-26(28)14-15-31-17-26)21-6-7-22-20-5-4-19-16-27(29,30)13-12-24(19,2)23(20)9-10-25(21,22)3/h18-23,28-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23+,24+,25-,26?/m1/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol?
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol has a molecular weight of 434.66 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol is sourced from PubChem (CID 139401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).