[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate

C31H50O3 — CID 91533709

IUPAC[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H]1CCC2C3C(C)CC4=C(CCC(=O)C4)C3[C@@H](C)C[C@@]21C
InChIInChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h21-22,26-27,29-30H,5-20H2,1-4H3/t21?,22-,26?,27-,29?,30?,31-/m0/s1
InChIKeyAHSRDRHBUDMKLA-LTEFAQHUSA-N
MW470.74 g/mol
LogP8.21
Rot. Bonds10

About [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate

[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate (PubChem CID 91533709) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate.

Molecular Properties

Compound Name[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
PubChem CID91533709
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H]1CCC2C3C(C)CC4=C(CCC(=O)C4)C3[C@@H](C)C[C@@]21C
InChIInChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h21-22,26-27,29-30H,5-20H2,1-4H3/t21?,22-,26?,27-,29?,30?,31-/m0/s1
InChIKeyAHSRDRHBUDMKLA-LTEFAQHUSA-N
XLogP8.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate 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-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate?
The IUPAC name of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate (CID 91533709) is [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate.
What is the SMILES notation for [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate?
The canonical SMILES for [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate is CCCCCCCCCCC(=O)O[C@H]1CCC2C3C(C)CC4=C(CCC(=O)C4)C3[C@@H](C)C[C@@]21C.
What is the InChIKey of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate?
The InChIKey is AHSRDRHBUDMKLA-LTEFAQHUSA-N. The full InChI is InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h21-22,26-27,29-30H,5-20H2,1-4H3/t21?,22-,26?,27-,29?,30?,31-/m0/s1.
What are the key properties of [(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate?
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate has a molecular weight of 470.74 g/mol, XLogP of 8.21, 10 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-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate is sourced from PubChem (CID 91533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).