(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H30O3 — CID 56613968

IUPAC(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C[C@@H](c4ccc(OCC=C=O)cc4)C3=C1CC2
InChIInChI=1S/C27H30O3/c1-27-12-2-4-25(27)22-10-7-19-16-20(29)17-24(26(19)23(22)11-13-27)18-5-8-21(9-6-18)30-15-3-14-28/h3,5-6,8-9,16,22,24-25H,2,4,7,10-13,15,17H2,1H3/t22-,24+,25+,27+/m1/s1
InChIKeyQAWGUGZWPFOTSG-TXKDVJNZSA-N
MW402.53 g/mol
LogP5.74
Rot. Bonds4

About (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 56613968) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID56613968
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C[C@@H](c4ccc(OCC=C=O)cc4)C3=C1CC2
InChIInChI=1S/C27H30O3/c1-27-12-2-4-25(27)22-10-7-19-16-20(29)17-24(26(19)23(22)11-13-27)18-5-8-21(9-6-18)30-15-3-14-28/h3,5-6,8-9,16,22,24-25H,2,4,7,10-13,15,17H2,1H3/t22-,24+,25+,27+/m1/s1
InChIKeyQAWGUGZWPFOTSG-TXKDVJNZSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 56613968) is (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C[C@@H](c4ccc(OCC=C=O)cc4)C3=C1CC2.
What is the InChIKey of (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QAWGUGZWPFOTSG-TXKDVJNZSA-N. The full InChI is InChI=1S/C27H30O3/c1-27-12-2-4-25(27)22-10-7-19-16-20(29)17-24(26(19)23(22)11-13-27)18-5-8-21(9-6-18)30-15-3-14-28/h3,5-6,8-9,16,22,24-25H,2,4,7,10-13,15,17H2,1H3/t22-,24+,25+,27+/m1/s1.
What are the key properties of (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 402.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13S,14S)-13-methyl-1-[4-(3-oxoprop-2-enoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56613968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).