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

C27H44O5 — CID 162997103

IUPAC(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3/t17-,18-,20-,22-,24+,25+,26-,27-/m0/s1
InChIKeyNGORFCHZENUGIY-DYPRAMAYSA-N
MW448.64 g/mol
LogP3.91
Rot. Bonds5

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

(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162997103) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID162997103
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3/t17-,18-,20-,22-,24+,25+,26-,27-/m0/s1
InChIKeyNGORFCHZENUGIY-DYPRAMAYSA-N
XLogP3.91
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-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

(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-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 162998800
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
(2S,3R,14S)-2,3,14-trihydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 118679952
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-1,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 101142457
(3S,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11973560
(3S,5S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154171347
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162997103) is (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is NGORFCHZENUGIY-DYPRAMAYSA-N. The full InChI is InChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3/t17-,18-,20-,22-,24+,25+,26-,27-/m0/s1.
What are the key properties of (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 448.64 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162997103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).