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

C75H128K2N10O11S2 — CID 159001896

IUPACdipotassium;[(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
SMILESCC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.CC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.[K+].[K+]
InChIInChI=1S/C41H67N5O6S.C34H63N5O5S.2K/c1-28(2)36(52-53(48,49)50)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-24-11-23-43-22-9-10-25-45-46-42)26-31(40)27-37(38)51-39(47)30-12-7-6-8-13-30;1-23(2)31(44-45(41,42)43)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)40)37-19-8-18-36-17-6-7-20-38-39-35;;/h6-8,12-13,28-29,31-38,43-44H,9-11,14-27H2,1-5H3,(H,48,49,50);23-32,36-37,40H,6-22H2,1-5H3,(H,41,42,43);;/q;;2*+1/p-2/t29?,31-,32+,33-,34?,35?,36-,37?,38?,40+,41-;24?,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-;;/m11../s1
InChIKeyJRLAXWJETLONQU-PPWLKJFFSA-L
MW1488.24 g/mol
LogP9.00
Rot. Bonds36

About 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

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 (PubChem CID 159001896) has the molecular formula C75H128K2N10O11S2 and a molecular weight of 1488.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;[(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
PubChem CID159001896
Molecular FormulaC75H128K2N10O11S2
Molecular Weight1488.24 g/mol
Exact Mass1486.85
IUPAC Namedipotassium;[(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
SMILESCC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.CC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.[K+].[K+]
InChIInChI=1S/C41H67N5O6S.C34H63N5O5S.2K/c1-28(2)36(52-53(48,49)50)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-24-11-23-43-22-9-10-25-45-46-42)26-31(40)27-37(38)51-39(47)30-12-7-6-8-13-30;1-23(2)31(44-45(41,42)43)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)40)37-19-8-18-36-17-6-7-20-38-39-35;;/h6-8,12-13,28-29,31-38,43-44H,9-11,14-27H2,1-5H3,(H,48,49,50);23-32,36-37,40H,6-22H2,1-5H3,(H,41,42,43);;/q;;2*+1/p-2/t29?,31-,32+,33-,34?,35?,36-,37?,38?,40+,41-;24?,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-;;/m11../s1
InChIKeyJRLAXWJETLONQU-PPWLKJFFSA-L
XLogP9.00
TPSA325.03 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.24
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
[(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,10S,17R)-3-[3-(4-azidobutylamino)propylamino]-7-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 168753598
[(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
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,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
[(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
[(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
[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-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 162078945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.CC(CC[C@@H](OS(=O)(=O)[O-])C(C)C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C.[K+].[K+].
What is the InChIKey of 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?
The InChIKey is JRLAXWJETLONQU-PPWLKJFFSA-L. The full InChI is InChI=1S/C41H67N5O6S.C34H63N5O5S.2K/c1-28(2)36(52-53(48,49)50)17-14-29(3)33-15-16-34-38-35(19-21-41(33,34)5)40(4)20-18-32(44-24-11-23-43-22-9-10-25-45-46-42)26-31(40)27-37(38)51-39(47)30-12-7-6-8-13-30;1-23(2)31(44-45(41,42)43)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)40)37-19-8-18-36-17-6-7-20-38-39-35;;/h6-8,12-13,28-29,31-38,43-44H,9-11,14-27H2,1-5H3,(H,48,49,50);23-32,36-37,40H,6-22H2,1-5H3,(H,41,42,43);;/q;;2*+1/p-2/t29?,31-,32+,33-,34?,35?,36-,37?,38?,40+,41-;24?,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1488.24 g/mol, XLogP of 9.00, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159001896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).