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

C32H48O5 — CID 169103281

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCOc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O5/c1-19(8-7-10-25(33)20-9-5-6-11-28(20)37-4)21-12-13-22-29-23(14-16-31(21,22)2)32(3)17-15-26(34)30(36)24(32)18-27(29)35/h5-6,9,11,19,21-26,29-30,33-34,36H,7-8,10,12-18H2,1-4H3/t19-,21-,22+,23+,24+,25?,26+,29+,30-,31-,32-/m1/s1
InChIKeyNBGKQIJMXLUSLR-NZYAKVBDSA-N
MW512.73 g/mol
LogP5.70
Rot. Bonds7

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

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 169103281) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID169103281
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCOc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O5/c1-19(8-7-10-25(33)20-9-5-6-11-28(20)37-4)21-12-13-22-29-23(14-16-31(21,22)2)32(3)17-15-26(34)30(36)24(32)18-27(29)35/h5-6,9,11,19,21-26,29-30,33-34,36H,7-8,10,12-18H2,1-4H3/t19-,21-,22+,23+,24+,25?,26+,29+,30-,31-,32-/m1/s1
InChIKeyNBGKQIJMXLUSLR-NZYAKVBDSA-N
XLogP5.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656975
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656970
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 172549717
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(2,4-difluoro-6-methoxyphenyl)-6-hydroxyhexan-2-yl]-7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656946
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 3621406
(5R)-5-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 15739300
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
methyl N-[(3R)-3-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]carbamate
CID 155033487

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 169103281) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is COc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is NBGKQIJMXLUSLR-NZYAKVBDSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(8-7-10-25(33)20-9-5-6-11-28(20)37-4)21-12-13-22-29-23(14-16-31(21,22)2)32(3)17-15-26(34)30(36)24(32)18-27(29)35/h5-6,9,11,19,21-26,29-30,33-34,36H,7-8,10,12-18H2,1-4H3/t19-,21-,22+,23+,24+,25?,26+,29+,30-,31-,32-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 512.73 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 169103281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).