methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate

C27H30O2 — CID 10905150

IUPACmethyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate
SMILESC=CC1CCC2C3CCc4ccccc4C3C(C(=O)OC)CC12c1ccccc1
InChIInChI=1S/C27H30O2/c1-3-19-14-16-24-22-15-13-18-9-7-8-12-21(18)25(22)23(26(28)29-2)17-27(19,24)20-10-5-4-6-11-20/h3-12,19,22-25H,1,13-17H2,2H3
InChIKeyDKRQXYNLOHCCCD-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.68
Rot. Bonds3

About methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate

methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate (PubChem CID 10905150) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate.

Molecular Properties

Compound Namemethyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate
PubChem CID10905150
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Namemethyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate
SMILESC=CC1CCC2C3CCc4ccccc4C3C(C(=O)OC)CC12c1ccccc1
InChIInChI=1S/C27H30O2/c1-3-19-14-16-24-22-15-13-18-9-7-8-12-21(18)25(22)23(26(28)29-2)17-27(19,24)20-10-5-4-6-11-20/h3-12,19,22-25H,1,13-17H2,2H3
InChIKeyDKRQXYNLOHCCCD-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate?
The IUPAC name of methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate (CID 10905150) is methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate.
What is the SMILES notation for methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate?
The canonical SMILES for methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate is C=CC1CCC2C3CCc4ccccc4C3C(C(=O)OC)CC12c1ccccc1.
What is the InChIKey of methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate?
The InChIKey is DKRQXYNLOHCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2/c1-3-19-14-16-24-22-15-13-18-9-7-8-12-21(18)25(22)23(26(28)29-2)17-27(19,24)20-10-5-4-6-11-20/h3-12,19,22-25H,1,13-17H2,2H3.
What are the key properties of methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate?
methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-ethenyl-13-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11-carboxylate is sourced from PubChem (CID 10905150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).