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

C26H40O6 — CID 24984735

IUPAC(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)C[C@@H](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)C3=CC[C@]12C
InChIInChI=1S/C26H40O6/c1-14(2)10-22(30)25(5,31)21-7-9-26(32)16-11-18(27)17-12-19(28)20(29)13-23(17,3)15(16)6-8-24(21,26)4/h6,11,14,17,19-22,28-32H,7-10,12-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyJJQWAWBZUMNXHK-SUHGHOCISA-N
MW448.60 g/mol
LogP2.27
Rot. Bonds4

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

(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 24984735) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID24984735
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)C[C@@H](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)C3=CC[C@]12C
InChIInChI=1S/C26H40O6/c1-14(2)10-22(30)25(5,31)21-7-9-26(32)16-11-18(27)17-12-19(28)20(29)13-23(17,3)15(16)6-8-24(21,26)4/h6,11,14,17,19-22,28-32H,7-10,12-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26+/m0/s1
InChIKeyJJQWAWBZUMNXHK-SUHGHOCISA-N
XLogP2.27
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154204175
(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10918141
(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)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R,6S)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163086677
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154496963
(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,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
(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
(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-10,13-dimethyl-17-[(2R)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 22215341
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 24984735) is (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)C[C@@H](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)C3=CC[C@]12C.
What is the InChIKey of (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is JJQWAWBZUMNXHK-SUHGHOCISA-N. The full InChI is InChI=1S/C26H40O6/c1-14(2)10-22(30)25(5,31)21-7-9-26(32)16-11-18(27)17-12-19(28)20(29)13-23(17,3)15(16)6-8-24(21,26)4/h6,11,14,17,19-22,28-32H,7-10,12-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 448.60 g/mol, XLogP of 2.27, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-5-methylhexan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 24984735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).