(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

C29H46O4 — CID 10253647

IUPAC(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
SMILESC[C@@H]1C[C@@H]1[C@H](C)C[C@@H](O)[C@@]1([C@H]2CCC3C4CC[C@H]5CC(=O)CC[C@]5(C)C4C[C@@H](O)[C@@]32C)CO1
InChIInChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20?,21+,22?,23?,24+,25-,26-,27+,28+,29+/m1/s1
InChIKeyYCRWRXLGZMMTJD-BJJKADRQSA-N
MW458.68 g/mol
LogP5.00
Rot. Bonds5

About (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

(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 (PubChem CID 10253647) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10253647
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(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
SMILESC[C@@H]1C[C@@H]1[C@H](C)C[C@@H](O)[C@@]1([C@H]2CCC3C4CC[C@H]5CC(=O)CC[C@]5(C)C4C[C@@H](O)[C@@]32C)CO1
InChIInChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20?,21+,22?,23?,24+,25-,26-,27+,28+,29+/m1/s1
InChIKeyYCRWRXLGZMMTJD-BJJKADRQSA-N
XLogP5.00
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124898959
(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
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@@H]1[C@H](C)C[C@@H](O)[C@@]1([C@H]2CCC3C4CC[C@H]5CC(=O)CC[C@]5(C)C4C[C@@H](O)[C@@]32C)CO1.
What is the InChIKey of (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?
The InChIKey is YCRWRXLGZMMTJD-BJJKADRQSA-N. The full InChI is InChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20?,21+,22?,23?,24+,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10253647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).