(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione

C18H20O4 — CID 22211774

IUPAC(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)C(=O)C(=O)C=C4O
InChIInChI=1S/C18H20O4/c1-18-7-6-10-9(12(18)4-5-15(18)21)2-3-11-16(10)13(19)8-14(20)17(11)22/h8-10,12,19H,2-7H2,1H3/t9-,10+,12+,18+/m1/s1
InChIKeyAWOOMFCBKNQLDL-WNZYQLMSSA-N
MW300.35 g/mol
LogP2.68
Rot. Bonds

About (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione

(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione (PubChem CID 22211774) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione.

Molecular Properties

Compound Name(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
PubChem CID22211774
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)C(=O)C(=O)C=C4O
InChIInChI=1S/C18H20O4/c1-18-7-6-10-9(12(18)4-5-15(18)21)2-3-11-16(10)13(19)8-14(20)17(11)22/h8-10,12,19H,2-7H2,1H3/t9-,10+,12+,18+/m1/s1
InChIKeyAWOOMFCBKNQLDL-WNZYQLMSSA-N
XLogP2.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione with MolForge

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Related Compounds

ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
CID 57413325
CID 57413325
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one
CID 163547663
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one
CID 54201892

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The IUPAC name of (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione (CID 22211774) is (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione.
What is the SMILES notation for (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The canonical SMILES for (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione is C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)C(=O)C(=O)C=C4O.
What is the InChIKey of (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The InChIKey is AWOOMFCBKNQLDL-WNZYQLMSSA-N. The full InChI is InChI=1S/C18H20O4/c1-18-7-6-10-9(12(18)4-5-15(18)21)2-3-11-16(10)13(19)8-14(20)17(11)22/h8-10,12,19H,2-7H2,1H3/t9-,10+,12+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione has a molecular weight of 300.35 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione is sourced from PubChem (CID 22211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).