[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C36H50O4 — CID 71438290

IUPAC[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C(CCC(CC)C(C)C)C1CCC2C3=CC(=O)C4CC(OC(=O)c5ccccc5)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3
InChIKeyAKYLOCBWNOEPCY-UHFFFAOYSA-N
MW546.79 g/mol
LogP7.96
Rot. Bonds8

About [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 71438290) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID71438290
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C(CCC(CC)C(C)C)C1CCC2C3=CC(=O)C4CC(OC(=O)c5ccccc5)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3
InChIKeyAKYLOCBWNOEPCY-UHFFFAOYSA-N
XLogP7.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 71438290) is [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C=C(CCC(CC)C(C)C)C1CCC2C3=CC(=O)C4CC(OC(=O)c5ccccc5)CCC4(C)C3C(O)CC12C.
What is the InChIKey of [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is AKYLOCBWNOEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3.
What are the key properties of [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 546.79 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 71438290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).