(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C27H44O7 — CID 163058405

IUPAC(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)C(O)C[C@](C)(O)CC1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H44O7/c1-23(2,32)22(31)14-24(3,33)12-15-6-9-27(34)17-10-19(28)18-11-20(29)21(30)13-25(18,4)16(17)7-8-26(15,27)5/h10,15-16,18,20-22,29-34H,6-9,11-14H2,1-5H3/t15?,16?,18-,20+,21-,22?,24+,25+,26+,27?/m0/s1
InChIKeyALVRQJPOARKKNU-WJMXPEHCSA-N
MW480.64 g/mol
LogP1.85
Rot. Bonds5

About (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 163058405) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID163058405
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)C(O)C[C@](C)(O)CC1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H44O7/c1-23(2,32)22(31)14-24(3,33)12-15-6-9-27(34)17-10-19(28)18-11-20(29)21(30)13-25(18,4)16(17)7-8-26(15,27)5/h10,15-16,18,20-22,29-34H,6-9,11-14H2,1-5H3/t15?,16?,18-,20+,21-,22?,24+,25+,26+,27?/m0/s1
InChIKeyALVRQJPOARKKNU-WJMXPEHCSA-N
XLogP1.85
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,4,6-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 22832348
(2S,3R,5S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124903812
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
2,3,14-trihydroxy-17-(5-hydroxy-3,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 78146448
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 152755002
(2R,3S,5S,9S,10S,13S,14R,17R)-17-[(2S,3S,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154831714
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163029404

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 163058405) is (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)(O)C(O)C[C@](C)(O)CC1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is ALVRQJPOARKKNU-WJMXPEHCSA-N. The full InChI is InChI=1S/C27H44O7/c1-23(2,32)22(31)14-24(3,33)12-15-6-9-27(34)17-10-19(28)18-11-20(29)21(30)13-25(18,4)16(17)7-8-26(15,27)5/h10,15-16,18,20-22,29-34H,6-9,11-14H2,1-5H3/t15?,16?,18-,20+,21-,22?,24+,25+,26+,27?/m0/s1.
What are the key properties of (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 480.64 g/mol, XLogP of 1.85, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,4,5-trihydroxy-2,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163058405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).