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

C26H36O4 — CID 67680374

IUPAC(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc([C@@]2(O)CC[C@]3(O)[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O4/c1-23-12-10-19(27)16-18(23)6-9-22-21(23)11-13-24(2)25(28,14-15-26(22,24)29)17-4-7-20(30-3)8-5-17/h4-5,7-8,18,21-22,28-29H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyVXQZAQRHJHXDSY-TZZFNVANSA-N
MW412.57 g/mol
LogP4.61
Rot. Bonds2

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

(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67680374) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67680374
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc([C@@]2(O)CC[C@]3(O)[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O4/c1-23-12-10-19(27)16-18(23)6-9-22-21(23)11-13-24(2)25(28,14-15-26(22,24)29)17-4-7-20(30-3)8-5-17/h4-5,7-8,18,21-22,28-29H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyVXQZAQRHJHXDSY-TZZFNVANSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46945548
3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70073891
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
4-[(8R,9R,10S,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57317701
4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 67743392
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640265
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67680374) is (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is COc1ccc([C@@]2(O)CC[C@]3(O)[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VXQZAQRHJHXDSY-TZZFNVANSA-N. The full InChI is InChI=1S/C26H36O4/c1-23-12-10-19(27)16-18(23)6-9-22-21(23)11-13-24(2)25(28,14-15-26(22,24)29)17-4-7-20(30-3)8-5-17/h4-5,7-8,18,21-22,28-29H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 412.57 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67680374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).