(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione

C21H24O5 — CID 70926703

IUPAC(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H24O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,10,13-14,16,26H,5-6,8-9H2,1-3H3/t13-,14-,16+,19+,20-,21-/m0/s1
InChIKeyMCJQNLXQCRPIDK-BUPXVUBVSA-N
MW356.42 g/mol
LogP1.97
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione (PubChem CID 70926703) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
PubChem CID70926703
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H24O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,10,13-14,16,26H,5-6,8-9H2,1-3H3/t13-,14-,16+,19+,20-,21-/m0/s1
InChIKeyMCJQNLXQCRPIDK-BUPXVUBVSA-N
XLogP1.97
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
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 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
CID 70926614
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,17-dihydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70926349
17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142866416
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
CID 150215252
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 70926281

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione (CID 70926703) is (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione?
The InChIKey is MCJQNLXQCRPIDK-BUPXVUBVSA-N. The full InChI is InChI=1S/C21H24O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,10,13-14,16,26H,5-6,8-9H2,1-3H3/t13-,14-,16+,19+,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione?
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione has a molecular weight of 356.42 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione is sourced from PubChem (CID 70926703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).