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

C20H32O3 — CID 177078249

IUPAC(3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCO[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@](C)(O)CC[C@@]32C)[C@@H]2CCC(=O)C21
InChIInChI=1S/C20H32O3/c1-19(22)8-9-20(2)12(11-19)4-5-13-14-6-7-16(21)18(14)17(23-3)10-15(13)20/h12-15,17-18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,17+,18?,19+,20-/m0/s1
InChIKeyTWJHZGGAKCXRMR-OVGBATNHSA-N
MW320.47 g/mol
LogP3.58
Rot. Bonds1

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

(3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 177078249) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID177078249
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCO[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@](C)(O)CC[C@@]32C)[C@@H]2CCC(=O)C21
InChIInChI=1S/C20H32O3/c1-19(22)8-9-20(2)12(11-19)4-5-13-14-6-7-16(21)18(14)17(23-3)10-15(13)20/h12-15,17-18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,17+,18?,19+,20-/m0/s1
InChIKeyTWJHZGGAKCXRMR-OVGBATNHSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145443154
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1-[(1R,2S,3R,5S,6S,7S,10S,11S,14R,16S)-14-hydroxy-7,11,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 167091728
1-[(3R,5R,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166930055
(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
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(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
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1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 177078249) is (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CO[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@](C)(O)CC[C@@]32C)[C@@H]2CCC(=O)C21.
What is the InChIKey of (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is TWJHZGGAKCXRMR-OVGBATNHSA-N. The full InChI is InChI=1S/C20H32O3/c1-19(22)8-9-20(2)12(11-19)4-5-13-14-6-7-16(21)18(14)17(23-3)10-15(13)20/h12-15,17-18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,17+,18?,19+,20-/m0/s1.
What are the key properties of (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 320.47 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10S,12R,14S)-3-hydroxy-12-methoxy-3,10-dimethyl-1,2,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 177078249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).