(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C29H46O3 — CID 11091503

IUPAC(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C([C@H](O)C[C@@H](C)[C@@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C29H46O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-27,31-32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyYTGCCQGBDYUNGG-AHAGOICXSA-N
MW442.68 g/mol
LogP5.78
Rot. Bonds5

About (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11091503) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID11091503
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C([C@H](O)C[C@@H](C)[C@@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C29H46O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-27,31-32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyYTGCCQGBDYUNGG-AHAGOICXSA-N
XLogP5.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10S,12R,13S,17S)-12-hydroxy-17-[(2R)-2-[(1R,3R)-1-hydroxy-3-[(1S,2R)-2-methylcyclopropyl]butyl]oxiran-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10253647
(5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 153425938
(4S)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 99572282
(4R)-4-[(5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 99572279
(4R)-4-[(5S,8S,9R,10S,12R,13R,14R,17S)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125029846
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 11091503) is (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C=C([C@H](O)C[C@@H](C)[C@@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YTGCCQGBDYUNGG-AHAGOICXSA-N. The full InChI is InChI=1S/C29H46O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-27,31-32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1.
What are the key properties of (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 442.68 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(3R,5R)-3-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hex-1-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11091503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).