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)

C74H142N6O16S2 — CID 169426778

About 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)

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) (PubChem CID 169426778) has the molecular formula C74H142N6O16S2 and a molecular weight of 1436.11 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 169426778
• Molecular Formula: C74H142N6O16S2
• Molecular Weight: 1436.11 g/mol
• Exact Mass: 1434.99
• IUPAC Name: 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)
• SMILES: CC(C)[C@@H](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.CC(C)[C@@H](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.C[C@H](O)C(=O)O.C[C@H](O)C(=O)O
• InChI: InChI=1S/2C34H65N3O5S.2C3H6O3/c2*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;2*1-2(4)3(5)6/h2*23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2*2,4H,1H3,(H,5,6)/t2*24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-;2*2-/m1100/s1
• InChIKey: KKKSCXMDDANGES-NIFSXJLWSA-N
• XLogP: 10.01
• TPSA: 382.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.11
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(C)[C@@H](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.CC(C)[C@@H](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.C[C@H](O)C(=O)O.C[C@H](O)C(=O)O.

What is the InChIKey of 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)?

The InChIKey is KKKSCXMDDANGES-NIFSXJLWSA-N. The full InChI is InChI=1S/2C34H65N3O5S.2C3H6O3/c2*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;2*1-2(4)3(5)6/h2*23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2*2,4H,1H3,(H,5,6)/t2*24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-;2*2-/m1100/s1.

What are the key properties of 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)?

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) has a molecular weight of 1436.11 g/mol, XLogP of 10.01, 34 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 169426778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).