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

C27H42O8 — CID 170325769

IUPAC(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C27H42O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-20,22,29-31,33-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,22+,24-,25+,26?,27+/m0/s1
InChIKeyUIIGNDUXNWFJEC-LWJJGAILSA-N
MW494.63 g/mol
LogP1.03
Rot. Bonds5

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

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 170325769) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID170325769
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C27H42O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-20,22,29-31,33-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,22+,24-,25+,26?,27+/m0/s1
InChIKeyUIIGNDUXNWFJEC-LWJJGAILSA-N
XLogP1.03
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163020664
(11R,14S)-2,3,11,14-tetrahydroxy-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 44658796
(2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 166639700
(2S,3S,5R,9R,10R,11R,13S,14S,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163069962
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162902952
(2R,3S,5R,9R,10R,11S,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15839571
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15839579
2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 85448014
(14S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-14-hydroxy-10,13-dimethyl-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 69497690
(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,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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 170325769) is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-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 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-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(=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is UIIGNDUXNWFJEC-LWJJGAILSA-N. The full InChI is InChI=1S/C27H42O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-20,22,29-31,33-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,22+,24-,25+,26?,27+/m0/s1.
What are the key properties of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-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 494.63 g/mol, XLogP of 1.03, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,11,14-tetrahydroxy-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 170325769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).