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

C41H69N3O3 — CID 57266036

IUPAC[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)c4ccccc4)CC4CC(NCCCNCCCCN)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H69N3O3/c1-28(2)13-11-14-29(3)32-17-18-33-38-34(19-20-40(32,33)4)41(5)27-36(45)35(44-24-12-23-43-22-10-9-21-42)25-31(41)26-37(38)47-39(46)30-15-7-6-8-16-30/h6-8,15-16,28-29,31-38,43-45H,9-14,17-27,42H2,1-5H3/t29-,31?,32-,33+,34+,35?,36?,37?,38+,40-,41+/m1/s1
InChIKeyDKRVKMUPXUROSF-OVSPERESSA-N
MW652.02 g/mol
LogP7.59
Rot. Bonds16

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

[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 57266036) has the molecular formula C41H69N3O3 and a molecular weight of 652.02 g/mol. Its IUPAC name is [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID57266036
Molecular FormulaC41H69N3O3
Molecular Weight652.02 g/mol
Exact Mass651.53
IUPAC Name[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)c4ccccc4)CC4CC(NCCCNCCCCN)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H69N3O3/c1-28(2)13-11-14-29(3)32-17-18-33-38-34(19-20-40(32,33)4)41(5)27-36(45)35(44-24-12-23-43-22-10-9-21-42)25-31(41)26-37(38)47-39(46)30-15-7-6-8-16-30/h6-8,15-16,28-29,31-38,43-45H,9-14,17-27,42H2,1-5H3/t29-,31?,32-,33+,34+,35?,36?,37?,38+,40-,41+/m1/s1
InChIKeyDKRVKMUPXUROSF-OVSPERESSA-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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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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Related Compounds

[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-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 67626231
[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 24882950
[(2S)-2-[(3S,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-7-(2-methylpropanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 2-methylpropanoate;[(2S)-2-[(3R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-7-(2-methylpropanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 2-methylpropanoate;[(2S)-2-[(3S,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] benzoate;[(2S)-2-[(3S,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] cyclohexanecarboxylate;[(2S)-2-[(3R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] cyclohexanecarboxylate;(3R,5R,7R,10S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 161288605
[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 158608870
(3S,5S,10S,13R,17R)-3-[4-(4-aminobutylamino)butylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 157390578
(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 121399458
(3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 160591976
(2R,6R)-6-[(5S,7R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 170071186
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 169109552
(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 134255518
(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 167617723
dipotassium;[(3R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-7-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] sulfate;[(3R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] sulfate
CID 159001896

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (CID 57266036) is [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)c4ccccc4)CC4CC(NCCCNCCCCN)C(O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 DKRVKMUPXUROSF-OVSPERESSA-N. The full InChI is InChI=1S/C41H69N3O3/c1-28(2)13-11-14-29(3)32-17-18-33-38-34(19-20-40(32,33)4)41(5)27-36(45)35(44-24-12-23-43-22-10-9-21-42)25-31(41)26-37(38)47-39(46)30-15-7-6-8-16-30/h6-8,15-16,28-29,31-38,43-45H,9-14,17-27,42H2,1-5H3/t29-,31?,32-,33+,34+,35?,36?,37?,38+,40-,41+/m1/s1.
What are the key properties of [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 [(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 57266036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).