[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate

C31H46O3 — CID 91479437

IUPAC[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)O[C@H]2CC=C3C4C(C5=C(CC(=O)CC5)C[C@H]4C)[C@@H](C)C[C@@]32C)CC1
InChIInChI=1S/C31H46O3/c1-5-6-7-21-8-10-22(11-9-21)30(33)34-27-15-14-26-29-19(2)16-23-17-24(32)12-13-25(23)28(29)20(3)18-31(26,27)4/h14,19-22,27-29H,5-13,15-18H2,1-4H3/t19-,20+,21?,22?,27+,28?,29?,31+/m1/s1
InChIKeyMGTOCOAWTIAFAN-PODUWOGQSA-N
MW466.71 g/mol
LogP7.59
Rot. Bonds5

About [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate

[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 91479437) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID91479437
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)O[C@H]2CC=C3C4C(C5=C(CC(=O)CC5)C[C@H]4C)[C@@H](C)C[C@@]32C)CC1
InChIInChI=1S/C31H46O3/c1-5-6-7-21-8-10-22(11-9-21)30(33)34-27-15-14-26-29-19(2)16-23-17-24(32)12-13-25(23)28(29)20(3)18-31(26,27)4/h14,19-22,27-29H,5-13,15-18H2,1-4H3/t19-,20+,21?,22?,27+,28?,29?,31+/m1/s1
InChIKeyMGTOCOAWTIAFAN-PODUWOGQSA-N
XLogP7.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate (CID 91479437) is [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)O[C@H]2CC=C3C4C(C5=C(CC(=O)CC5)C[C@H]4C)[C@@H](C)C[C@@]32C)CC1.
What is the InChIKey of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is MGTOCOAWTIAFAN-PODUWOGQSA-N. The full InChI is InChI=1S/C31H46O3/c1-5-6-7-21-8-10-22(11-9-21)30(33)34-27-15-14-26-29-19(2)16-23-17-24(32)12-13-25(23)28(29)20(3)18-31(26,27)4/h14,19-22,27-29H,5-13,15-18H2,1-4H3/t19-,20+,21?,22?,27+,28?,29?,31+/m1/s1.
What are the key properties of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate?
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 466.71 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 91479437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).