(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

C27H44O4 — CID 91826563

IUPAC(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,25-,26-,27-/m0/s1
InChIKeyWUCJZZPXANOCFR-MRODEFQISA-N
MW432.65 g/mol
LogP4.80
Rot. Bonds6

About (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 91826563) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
PubChem CID91826563
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,25-,26-,27-/m0/s1
InChIKeyWUCJZZPXANOCFR-MRODEFQISA-N
XLogP4.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

6-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptanoic acid
CID 91692497
(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptanoic acid
CID 99574473
(3S,10R,13S)-3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 5316142
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 57373785
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 71352285
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-7-bromo-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154372464
6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-one
CID 13316775
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 11328044
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 23641076

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (CID 91826563) is (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is WUCJZZPXANOCFR-MRODEFQISA-N. The full InChI is InChI=1S/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,25-,26-,27-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 432.65 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 91826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).