[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate

C174H333N15O25S5 — CID 157309757

IUPAC[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate
SMILES[2H]C([2H])(C[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)[C@@H](OS(=O)(=O)O)C(C)C.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C1([2H])C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C([2H])([2H])[C@H]1NCCCNCCCCN.[2H][C@]1(NCCCNCCCCN)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C1
InChIInChI=1S/C38H73N3O5S.4C34H65N3O5S/c1-27(2)35(46-47(43,44)45)16-13-28(3)31-14-15-32-36-33(18-20-38(31,32)5)37(4)19-17-30(25-29(37)26-34(36)42)41-24-12-23-40-22-11-9-7-6-8-10-21-39;4*1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h27-36,40-42H,6-26,39H2,1-5H3,(H,43,44,45);4*23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3*24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-/m11111/s1/i1D3,27D;1D3,23D;13D2,21D2;26D;12D2/t27?,28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;23?,24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3m
InChIKeyBCXCGFAJPUBDGO-ISIAODPKSA-N
MW3211.08 g/mol
LogP29.33
Rot. Bonds86

About [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate

[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate (PubChem CID 157309757) has the molecular formula C174H333N15O25S5 and a molecular weight of 3211.08 g/mol. Its IUPAC name is [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate
PubChem CID157309757
Molecular FormulaC174H333N15O25S5
Molecular Weight3211.08 g/mol
Exact Mass3208.48
IUPAC Name[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate
SMILES[2H]C([2H])(C[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)[C@@H](OS(=O)(=O)O)C(C)C.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C1([2H])C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C([2H])([2H])[C@H]1NCCCNCCCCN.[2H][C@]1(NCCCNCCCCN)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C1
InChIInChI=1S/C38H73N3O5S.4C34H65N3O5S/c1-27(2)35(46-47(43,44)45)16-13-28(3)31-14-15-32-36-33(18-20-38(31,32)5)37(4)19-17-30(25-29(37)26-34(36)42)41-24-12-23-40-22-11-9-7-6-8-10-21-39;4*1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h27-36,40-42H,6-26,39H2,1-5H3,(H,43,44,45);4*23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3*24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-/m11111/s1/i1D3,27D;1D3,23D;13D2,21D2;26D;12D2/t27?,28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;23?,24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3m
InChIKeyBCXCGFAJPUBDGO-ISIAODPKSA-N
XLogP29.33
TPSA669.55 Ų
H-Bond Donors25
H-Bond Acceptors35
Rotatable Bonds86
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003211.08
LogP ≤ 529.33
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1035

Analyze [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

[(6R)-6-[(3S,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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] hydrogen sulfate
CID 46905382
[(3R,6R)-6-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)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] hydrogen sulfate
CID 15298097
[(3R,6R)-6-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)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] hydrogen sulfate
CID 73347379
[(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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]-2-methylheptan-3-yl] hydrogen sulfate
CID 25216982
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)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] hydrogen sulfate;bis((2S)-2-hydroxypropanoic acid)
CID 11948287
bis([(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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] hydrogen sulfate);bis((2S)-2-hydroxypropanoic acid)
CID 169426778
[6-[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]-2-methylheptan-3-yl] hydrogen sulfate;2-hydroxypropanoic acid
CID 165413376
[(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 158064884
[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)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]-2-methylheptan-3-yl] hydrogen sulfate
CID 59624991
[(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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] hydrogen sulfate
CID 89003729
(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
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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?
The IUPAC name of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate (CID 157309757) is [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?
The canonical SMILES for [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate is [2H]C([2H])(C[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)[C@@H](OS(=O)(=O)O)C(C)C.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.[2H]C1([2H])C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C([2H])([2H])[C@H]1NCCCNCCCCN.[2H][C@]1(NCCCNCCCCN)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(O)C[C@H]2C1.
What is the InChIKey of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?
The InChIKey is BCXCGFAJPUBDGO-ISIAODPKSA-N. The full InChI is InChI=1S/C38H73N3O5S.4C34H65N3O5S/c1-27(2)35(46-47(43,44)45)16-13-28(3)31-14-15-32-36-33(18-20-38(31,32)5)37(4)19-17-30(25-29(37)26-34(36)42)41-24-12-23-40-22-11-9-7-6-8-10-21-39;4*1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h27-36,40-42H,6-26,39H2,1-5H3,(H,43,44,45);4*23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3*24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-/m11111/s1/i1D3,27D;1D3,23D;13D2,21D2;26D;12D2/t27?,28-,29-,30+,31-,32?,33?,34?,35?,36?,37+,38-;23?,24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-;3m.
What are the key properties of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?
[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 3211.08 g/mol, XLogP of 29.33, 86 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-3-deuterio-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-4,4-dideuterio-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-2,2,4,4-tetradeuterio-7-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;[(6R)-6-[(3S,5R,7R,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]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 157309757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).