(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione

C19H26O5 — CID 90835282

IUPAC(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CC(=O)C4CC(=O)C(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H26O5/c1-18-8-15(23)17-9(10(18)3-4-16(18)24)5-12(20)11-6-13(21)14(22)7-19(11,17)2/h9-11,15-17,23-24H,3-8H2,1-2H3/t9-,10-,11?,15+,16-,17+,18-,19-/m0/s1
InChIKeyVBNQKCZOYAPCOQ-KKRFOSMWSA-N
MW334.41 g/mol
LogP1.29
Rot. Bonds

About (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione

(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione (PubChem CID 90835282) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione
PubChem CID90835282
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CC(=O)C4CC(=O)C(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H26O5/c1-18-8-15(23)17-9(10(18)3-4-16(18)24)5-12(20)11-6-13(21)14(22)7-19(11,17)2/h9-11,15-17,23-24H,3-8H2,1-2H3/t9-,10-,11?,15+,16-,17+,18-,19-/m0/s1
InChIKeyVBNQKCZOYAPCOQ-KKRFOSMWSA-N
XLogP1.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione with MolForge

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Related Compounds

(5R,8R,9R,10S,11R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 125028051
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68916269
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-(6,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333948
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione?
The IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione (CID 90835282) is (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione?
The canonical SMILES for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione is C[C@]12C[C@@H](O)[C@H]3[C@@H](CC(=O)C4CC(=O)C(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione?
The InChIKey is VBNQKCZOYAPCOQ-KKRFOSMWSA-N. The full InChI is InChI=1S/C19H26O5/c1-18-8-15(23)17-9(10(18)3-4-16(18)24)5-12(20)11-6-13(21)14(22)7-19(11,17)2/h9-11,15-17,23-24H,3-8H2,1-2H3/t9-,10-,11?,15+,16-,17+,18-,19-/m0/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione?
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione has a molecular weight of 334.41 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,4,5,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6-trione is sourced from PubChem (CID 90835282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).