17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H30O2 — CID 538474

IUPAC17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(C)=O)CCC12
InChIInChI=1S/C22H30O2/c1-4-22-12-9-16(24)13-15(22)5-6-17-19-8-7-18(14(2)23)21(19,3)11-10-20(17)22/h4,13,17-20H,1,5-12H2,2-3H3
InChIKeyVFNRBPBEOXXVPX-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.89
Rot. Bonds2

About 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 538474) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID538474
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(C)=O)CCC12
InChIInChI=1S/C22H30O2/c1-4-22-12-9-16(24)13-15(22)5-6-17-19-8-7-18(14(2)23)21(19,3)11-10-20(17)22/h4,13,17-20H,1,5-12H2,2-3H3
InChIKeyVFNRBPBEOXXVPX-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8R,9R,10S,13S,14R,17R)-17-acetyl-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7004685
17-acetyl-10-(chloromethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4266094
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 538474) is 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(C)=O)CCC12.
What is the InChIKey of 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VFNRBPBEOXXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-22-12-9-16(24)13-15(22)5-6-17-19-8-7-18(14(2)23)21(19,3)11-10-20(17)22/h4,13,17-20H,1,5-12H2,2-3H3.
What are the key properties of 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 326.48 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-10-ethenyl-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).