(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate

C19H26O5 — CID 174354224

IUPAC(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CCC2=O.O
InChIInChI=1S/C19H24O4.H2O/c1-18-6-5-13-11(12(18)3-4-16(18)22)9-15(21)14-7-10(20)8-17(23)19(13,14)2;/h7,11-13,17,23H,3-6,8-9H2,1-2H3;1H2/t11-,12-,13-,17?,18-,19+;/m0./s1
InChIKeyHQWBKJSECBEQTQ-PHFXLJOASA-N
MW334.41 g/mol
LogP1.41
Rot. Bonds

About (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate

(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate (PubChem CID 174354224) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
PubChem CID174354224
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CCC2=O.O
InChIInChI=1S/C19H24O4.H2O/c1-18-6-5-13-11(12(18)3-4-16(18)22)9-15(21)14-7-10(20)8-17(23)19(13,14)2;/h7,11-13,17,23H,3-6,8-9H2,1-2H3;1H2/t11-,12-,13-,17?,18-,19+;/m0./s1
InChIKeyHQWBKJSECBEQTQ-PHFXLJOASA-N
XLogP1.41
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate 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

(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
CID 70395379
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
(1R,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631090
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70361860
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(1S,8R,9S,10R,13S,14S)-1-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70271285
(6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15160291
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate?
The IUPAC name of (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate (CID 174354224) is (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate.
What is the SMILES notation for (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate?
The canonical SMILES for (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate is C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CCC2=O.O.
What is the InChIKey of (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate?
The InChIKey is HQWBKJSECBEQTQ-PHFXLJOASA-N. The full InChI is InChI=1S/C19H24O4.H2O/c1-18-6-5-13-11(12(18)3-4-16(18)22)9-15(21)14-7-10(20)8-17(23)19(13,14)2;/h7,11-13,17,23H,3-6,8-9H2,1-2H3;1H2/t11-,12-,13-,17?,18-,19+;/m0./s1.
What are the key properties of (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate?
(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate has a molecular weight of 334.41 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate is sourced from PubChem (CID 174354224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).