2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H28O3 — CID 91539860

IUPAC2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H28O3/c1-15(24)26-13-10-16-5-7-20-19-6-4-17-14-18(25)8-11-23(17,3)21(19)9-12-22(16,20)2/h4-5,8-9,11,19-20H,6-7,10,12-14H2,1-3H3/t19-,20-,22+,23-/m0/s1
InChIKeyXCNXAWFZHBTERD-RLBLXZPPSA-N
MW352.47 g/mol
LogP4.70
Rot. Bonds3

About 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 91539860) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID91539860
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H28O3/c1-15(24)26-13-10-16-5-7-20-19-6-4-17-14-18(25)8-11-23(17,3)21(19)9-12-22(16,20)2/h4-5,8-9,11,19-20H,6-7,10,12-14H2,1-3H3/t19-,20-,22+,23-/m0/s1
InChIKeyXCNXAWFZHBTERD-RLBLXZPPSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 91539860) is 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OCCC1=CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is XCNXAWFZHBTERD-RLBLXZPPSA-N. The full InChI is InChI=1S/C23H28O3/c1-15(24)26-13-10-16-5-7-20-19-6-4-17-14-18(25)8-11-23(17,3)21(19)9-12-22(16,20)2/h4-5,8-9,11,19-20H,6-7,10,12-14H2,1-3H3/t19-,20-,22+,23-/m0/s1.
What are the key properties of 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 352.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 91539860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).