(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one

C21H24O2 — CID 124762025

IUPAC(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20+,21-/m1/s1
InChIKeyDNUWMYUNKVSEGO-FRTACKCFSA-N
MW308.42 g/mol
LogP4.34
Rot. Bonds1

About (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one

(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 124762025) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID124762025
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20+,21-/m1/s1
InChIKeyDNUWMYUNKVSEGO-FRTACKCFSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate
CID 57183640
(8S,9R,10S,11S,13S,14S)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139070574
3,3-dihydroxy-4-oxo-4-[(8S,10S,13S,14S,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 70459744

Frequently Asked Questions

What is the IUPAC name of (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one (CID 124762025) is (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one is CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DNUWMYUNKVSEGO-FRTACKCFSA-N. The full InChI is InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20+,21-/m1/s1.
What are the key properties of (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 308.42 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 124762025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).