[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

C41H69N3O3 — CID 67626230

IUPAC[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H69N3O3/c1-28(2)36(45)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-25-11-24-43-23-10-9-22-42)26-31(40)27-37(38)47-39(46)30-12-7-6-8-13-30/h6-8,12-13,28-29,31-38,43-45H,9-11,14-27,42H2,1-5H3/t29-,31?,32+,33-,34+,35+,36-,37-,38+,40+,41-/m1/s1
InChIKeyVHNWUXUOUNGMGS-ZQPMEQEUSA-N
MW652.02 g/mol
LogP7.59
Rot. Bonds16

About [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 67626230) has the molecular formula C41H69N3O3 and a molecular weight of 652.02 g/mol. Its IUPAC name is [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID67626230
Molecular FormulaC41H69N3O3
Molecular Weight652.02 g/mol
Exact Mass651.53
IUPAC Name[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H69N3O3/c1-28(2)36(45)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-25-11-24-43-23-10-9-22-42)26-31(40)27-37(38)47-39(46)30-12-7-6-8-13-30/h6-8,12-13,28-29,31-38,43-45H,9-11,14-27,42H2,1-5H3/t29-,31?,32+,33-,34+,35+,36-,37-,38+,40+,41-/m1/s1
InChIKeyVHNWUXUOUNGMGS-ZQPMEQEUSA-N
XLogP7.59
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.02
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (CID 67626230) is [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is VHNWUXUOUNGMGS-ZQPMEQEUSA-N. The full InChI is InChI=1S/C41H69N3O3/c1-28(2)36(45)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-25-11-24-43-23-10-9-22-42)26-31(40)27-37(38)47-39(46)30-12-7-6-8-13-30/h6-8,12-13,28-29,31-38,43-45H,9-11,14-27,42H2,1-5H3/t29-,31?,32+,33-,34+,35+,36-,37-,38+,40+,41-/m1/s1.
What are the key properties of [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?
[(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 652.02 g/mol, XLogP of 7.59, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 67626230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).