(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide

C206H380N12O11S2 — CID 159892921

IUPAC(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/2C38H73N3O.C34H60N2O2.2C33H59NO3S.C30H56N2O/c2*1-28(2)14-12-15-29(3)32-16-17-33-31-27-36(42)35-26-30(18-20-38(35,5)34(31)19-21-37(32,33)4)41-25-13-24-40-23-11-9-7-6-8-10-22-39;1-8-27(38)12-11-23(4)28-13-14-29-32-30(16-18-34(28,29)7)33(6)17-15-26(35-19-9-10-22(2)3)20-25(33)21-31(32)36-24(5)37;2*1-8-26(35)12-11-23(4)27-13-14-28-31-29(16-18-33(27,28)6)32(5)17-15-25(34-19-9-10-22(2)3)20-24(32)21-30(31)38(7,36)37;1-20(2)8-6-9-21(3)24-10-11-25-23-19-28(33)27-18-22(32-17-7-16-31)12-14-30(27,5)26(23)13-15-29(24,25)4/h2*28-36,40-42H,6-27,39H2,1-5H3;22-23,25-26,28-32,35H,8-21H2,1-7H3,(H,36,37);2*22-25,27-31,34H,8-21H2,1-7H3;20-28,32-33H,6-19,31H2,1-5H3/t29-,30+,31?,32-,33?,34?,35-,36-,37-,38-;29-,30-,31?,32-,33?,34?,35-,36-,37-,38-;23-,25-,26+,28-,29?,30?,31?,32?,33+,34-;23-,24-,25?,27-,28?,29?,30?,31?,32+,33-;23-,24-,25+,27-,28?,29?,30?,31?,32+,33-;21-,22-,23?,24-,25?,26?,27-,28-,29-,30-/m111111/s1
InChIKeyNUZHDUCIOODAIC-GVJSUFETSA-N
MW3265.51 g/mol
LogP45.48
Rot. Bonds78

About (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide

(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide (PubChem CID 159892921) has the molecular formula C206H380N12O11S2 and a molecular weight of 3265.51 g/mol. Its IUPAC name is (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide.

Molecular Properties

Compound Name(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide
PubChem CID159892921
Molecular FormulaC206H380N12O11S2
Molecular Weight3265.51 g/mol
Exact Mass3262.90
IUPAC Name(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/2C38H73N3O.C34H60N2O2.2C33H59NO3S.C30H56N2O/c2*1-28(2)14-12-15-29(3)32-16-17-33-31-27-36(42)35-26-30(18-20-38(35,5)34(31)19-21-37(32,33)4)41-25-13-24-40-23-11-9-7-6-8-10-22-39;1-8-27(38)12-11-23(4)28-13-14-29-32-30(16-18-34(28,29)7)33(6)17-15-26(35-19-9-10-22(2)3)20-25(33)21-31(32)36-24(5)37;2*1-8-26(35)12-11-23(4)27-13-14-28-31-29(16-18-33(27,28)6)32(5)17-15-25(34-19-9-10-22(2)3)20-24(32)21-30(31)38(7,36)37;1-20(2)8-6-9-21(3)24-10-11-25-23-19-28(33)27-18-22(32-17-7-16-31)12-14-30(27,5)26(23)13-15-29(24,25)4/h2*28-36,40-42H,6-27,39H2,1-5H3;22-23,25-26,28-32,35H,8-21H2,1-7H3,(H,36,37);2*22-25,27-31,34H,8-21H2,1-7H3;20-28,32-33H,6-19,31H2,1-5H3/t29-,30+,31?,32-,33?,34?,35-,36-,37-,38-;29-,30-,31?,32-,33?,34?,35-,36-,37-,38-;23-,25-,26+,28-,29?,30?,31?,32?,33+,34-;23-,24-,25?,27-,28?,29?,30?,31?,32+,33-;23-,24-,25+,27-,28?,29?,30?,31?,32+,33-;21-,22-,23?,24-,25?,26?,27-,28-,29-,30-/m111111/s1
InChIKeyNUZHDUCIOODAIC-GVJSUFETSA-N
XLogP45.48
TPSA383.58 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds78
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003265.51
LogP ≤ 545.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Analyze (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-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-6-ol
CID 90057768
(3R,5S,6R,10R,13R)-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-6-ol
CID 138742196
(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
(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,5S,6R,10R,13R)-3-(3-aminopropylamino)-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-6-ol
CID 138742658
[(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
(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
methyl (4R)-4-[(3S,5S,7S,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]pentanoate
CID 161205644
(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
(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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]-N,N-di(propan-2-yl)pentanamide
CID 139440767
propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]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]pentanoate
CID 139423889
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10231762

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide?
The IUPAC name of (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide (CID 159892921) is (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide.
What is the SMILES notation for (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide?
The canonical SMILES for (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCN)CC[C@]4(C)C3CC[C@@]21C.CC(C)CCC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@H]4C[C@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCC(C)C)C[C@@H]1CC3S(C)(=O)=O.CCC(=O)CC[C@@H](C)[C@H]1CCC2C3C(NC(C)=O)C[C@H]4C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide?
The InChIKey is NUZHDUCIOODAIC-GVJSUFETSA-N. The full InChI is InChI=1S/2C38H73N3O.C34H60N2O2.2C33H59NO3S.C30H56N2O/c2*1-28(2)14-12-15-29(3)32-16-17-33-31-27-36(42)35-26-30(18-20-38(35,5)34(31)19-21-37(32,33)4)41-25-13-24-40-23-11-9-7-6-8-10-22-39;1-8-27(38)12-11-23(4)28-13-14-29-32-30(16-18-34(28,29)7)33(6)17-15-26(35-19-9-10-22(2)3)20-25(33)21-31(32)36-24(5)37;2*1-8-26(35)12-11-23(4)27-13-14-28-31-29(16-18-33(27,28)6)32(5)17-15-25(34-19-9-10-22(2)3)20-24(32)21-30(31)38(7,36)37;1-20(2)8-6-9-21(3)24-10-11-25-23-19-28(33)27-18-22(32-17-7-16-31)12-14-30(27,5)26(23)13-15-29(24,25)4/h2*28-36,40-42H,6-27,39H2,1-5H3;22-23,25-26,28-32,35H,8-21H2,1-7H3,(H,36,37);2*22-25,27-31,34H,8-21H2,1-7H3;20-28,32-33H,6-19,31H2,1-5H3/t29-,30+,31?,32-,33?,34?,35-,36-,37-,38-;29-,30-,31?,32-,33?,34?,35-,36-,37-,38-;23-,25-,26+,28-,29?,30?,31?,32?,33+,34-;23-,24-,25?,27-,28?,29?,30?,31?,32+,33-;23-,24-,25+,27-,28?,29?,30?,31?,32+,33-;21-,22-,23?,24-,25?,26?,27-,28-,29-,30-/m111111/s1.
What are the key properties of (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide?
(3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide has a molecular weight of 3265.51 g/mol, XLogP of 45.48, 78 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-[3-(8-aminooctylamino)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-6-ol;(3R,5S,6R,10R,13R,17R)-3-(3-aminopropylamino)-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-6-ol;(6R)-6-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;(6R)-6-[(5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-7-methylsulfonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one;N-[(3S,5R,7R,10S,13R,17R)-10,13-dimethyl-3-(4-methylpentylamino)-17-[(2R)-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]acetamide is sourced from PubChem (CID 159892921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).