[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C41H59NO4 — CID 143089041

IUPAC[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CCC3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C41H59NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,21-22,29,31,35-37,39,43H,4-11,13,16,19-20,23-28H2,1-3H3/t31?,35?,36?,37-,39?,41?/m0/s1
InChIKeyPUCNVKVJFNLBFF-UHQAOAPDSA-N
MW629.93 g/mol
LogP9.51
Rot. Bonds16

About [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 143089041) has the molecular formula C41H59NO4 and a molecular weight of 629.93 g/mol. Its IUPAC name is [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID143089041
Molecular FormulaC41H59NO4
Molecular Weight629.93 g/mol
Exact Mass629.44
IUPAC Name[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CCC3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C41H59NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,21-22,29,31,35-37,39,43H,4-11,13,16,19-20,23-28H2,1-3H3/t31?,35?,36?,37-,39?,41?/m0/s1
InChIKeyPUCNVKVJFNLBFF-UHQAOAPDSA-N
XLogP9.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 143089041) is [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CCC3(C)C(CC[C@@H]3O)C12.
What is the InChIKey of [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is PUCNVKVJFNLBFF-UHQAOAPDSA-N. The full InChI is InChI=1S/C41H59NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,21-22,29,31,35-37,39,43H,4-11,13,16,19-20,23-28H2,1-3H3/t31?,35?,36?,37-,39?,41?/m0/s1.
What are the key properties of [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 629.93 g/mol, XLogP of 9.51, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,17S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 143089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).