[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate

C43H59NO4 — CID 143088965

IUPAC[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@@]3(C)C(CC(=O)C34CC4)C12
InChIInChI=1S/C43H59NO4/c1-4-5-27-44(3)39(46)20-16-11-9-7-6-8-10-13-19-32-28-33-29-34(48-41(47)31-17-14-12-15-18-31)21-22-35(33)36-23-24-42(2)37(40(32)36)30-38(45)43(42)25-26-43/h12,14-15,17-18,21-22,29,32,36-37,40H,4-11,13,16,19-20,23-28,30H2,1-3H3/t32?,36?,37?,40?,42-/m0/s1
InChIKeyUFBQTLRLOPJEFS-NNXFRMINSA-N
MW653.95 g/mol
LogP10.11
Rot. Bonds16

About [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate

[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate (PubChem CID 143088965) has the molecular formula C43H59NO4 and a molecular weight of 653.95 g/mol. Its IUPAC name is [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate
PubChem CID143088965
Molecular FormulaC43H59NO4
Molecular Weight653.95 g/mol
Exact Mass653.44
IUPAC Name[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@@]3(C)C(CC(=O)C34CC4)C12
InChIInChI=1S/C43H59NO4/c1-4-5-27-44(3)39(46)20-16-11-9-7-6-8-10-13-19-32-28-33-29-34(48-41(47)31-17-14-12-15-18-31)21-22-35(33)36-23-24-42(2)37(40(32)36)30-38(45)43(42)25-26-43/h12,14-15,17-18,21-22,29,32,36-37,40H,4-11,13,16,19-20,23-28,30H2,1-3H3/t32?,36?,37?,40?,42-/m0/s1
InChIKeyUFBQTLRLOPJEFS-NNXFRMINSA-N
XLogP10.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 510.11
H-Bond Donors ≤ 50
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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Related Compounds

[(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
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 15895013
11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
CID 56635352
N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 118525844
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
CID 42615379
N-butyl-11-[(7R,8S,9S,13S,14S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 69477799
[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate
CID 88988174
N-butyl-11-[(7R,13S,17S)-3,17-dihydroxy-4-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 57075139
[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101001003
N-butyl-11-[(7R,13S)-3-hydroxy-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 18667014
N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide
CID 53321052
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734

Frequently Asked Questions

What is the IUPAC name of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate?
The IUPAC name of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate (CID 143088965) is [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate.
What is the SMILES notation for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate?
The canonical SMILES for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate is CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@@]3(C)C(CC(=O)C34CC4)C12.
What is the InChIKey of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate?
The InChIKey is UFBQTLRLOPJEFS-NNXFRMINSA-N. The full InChI is InChI=1S/C43H59NO4/c1-4-5-27-44(3)39(46)20-16-11-9-7-6-8-10-13-19-32-28-33-29-34(48-41(47)31-17-14-12-15-18-31)21-22-35(33)36-23-24-42(2)37(40(32)36)30-38(45)43(42)25-26-43/h12,14-15,17-18,21-22,29,32,36-37,40H,4-11,13,16,19-20,23-28,30H2,1-3H3/t32?,36?,37?,40?,42-/m0/s1.
What are the key properties of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate?
[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate has a molecular weight of 653.95 g/mol, XLogP of 10.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-16-oxospiro[6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] benzoate is sourced from PubChem (CID 143088965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).