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

C27H42O5 — CID 141334433

IUPAC(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CC[C@@H](O)C(C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC=CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H42O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21-22,29-32H,8-15H2,1-5H3/t17?,18-,21+,22+,24+,25+,26?,27+/m0/s1
InChIKeyWTRBZLVGDOPBSM-CWIGYAPQSA-N
MW446.63 g/mol
LogP3.69
Rot. Bonds5

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

(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 141334433) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID141334433
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CC[C@@H](O)C(C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC=CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H42O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21-22,29-32H,8-15H2,1-5H3/t17?,18-,21+,22+,24+,25+,26?,27+/m0/s1
InChIKeyWTRBZLVGDOPBSM-CWIGYAPQSA-N
XLogP3.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(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
(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
(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
[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11432388
(2R,3S,5S,9R,10R,13R,14S,17R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 40884439
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735
(1R,3R,5S,9R,10R,13R,14S,17S)-5-deuterio-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 101142456

Frequently Asked Questions

What is the IUPAC name of (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 141334433) is (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)(O)CC[C@@H](O)C(C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC=CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is WTRBZLVGDOPBSM-CWIGYAPQSA-N. The full InChI is InChI=1S/C27H42O5/c1-23(2,30)13-11-22(29)26(5,31)21-10-15-27(32)19-16-20(28)18-8-6-7-12-24(18,3)17(19)9-14-25(21,27)4/h6-7,16-18,21-22,29-32H,8-15H2,1-5H3/t17?,18-,21+,22+,24+,25+,26?,27+/m0/s1.
What are the key properties of (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 446.63 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 141334433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).