[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium

C26H36O2P+ — CID 174992208

IUPAC[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium
SMILESCc1ccccc1[P+](=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C26H36O2P/c1-17-6-4-5-7-23(17)29(28)24-11-10-22-21-9-8-18-16-25(2,27)14-12-19(18)20(21)13-15-26(22,24)3/h4-7,11,18-22,27H,8-10,12-16H2,1-3H3/q+1/t18-,19+,20-,21-,22+,25-,26+/m1/s1
InChIKeyYCRUFFYAMWEQEK-PHUZURLRSA-N
MW411.55 g/mol
LogP6.35
Rot. Bonds2

About [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium

[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium (PubChem CID 174992208) has the molecular formula C26H36O2P+ and a molecular weight of 411.55 g/mol. Its IUPAC name is [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium.

Molecular Properties

Compound Name[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium
PubChem CID174992208
Molecular FormulaC26H36O2P+
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium
SMILESCc1ccccc1[P+](=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C26H36O2P/c1-17-6-4-5-7-23(17)29(28)24-11-10-22-21-9-8-18-16-25(2,27)14-12-19(18)20(21)13-15-26(22,24)3/h4-7,11,18-22,27H,8-10,12-16H2,1-3H3/q+1/t18-,19+,20-,21-,22+,25-,26+/m1/s1
InChIKeyYCRUFFYAMWEQEK-PHUZURLRSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134175728
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-N-phenyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 151746851
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
15-hydroxy-8,15-dimethyl-N-phenyltetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxamide
CID 155753434
1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 147188192
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139408330
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154694612
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(1,2-oxazol-5-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452666
N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylbenzenesulfonamide
CID 146628493
(3R,5R,9R,10S,13S,14S,17S)-17-imidazo[1,2-a]pyridin-2-yl-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452663

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium?
The IUPAC name of [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium (CID 174992208) is [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium.
What is the SMILES notation for [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium?
The canonical SMILES for [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium is Cc1ccccc1[P+](=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium?
The InChIKey is YCRUFFYAMWEQEK-PHUZURLRSA-N. The full InChI is InChI=1S/C26H36O2P/c1-17-6-4-5-7-23(17)29(28)24-11-10-22-21-9-8-18-16-25(2,27)14-12-19(18)20(21)13-15-26(22,24)3/h4-7,11,18-22,27H,8-10,12-16H2,1-3H3/q+1/t18-,19+,20-,21-,22+,25-,26+/m1/s1.
What are the key properties of [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium?
[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium has a molecular weight of 411.55 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium is sourced from PubChem (CID 174992208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).