2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid

C66H92N8O12S — CID 42619172

About 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid

2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid (PubChem CID 42619172) has the molecular formula C66H92N8O12S and a molecular weight of 1221.57 g/mol. Its IUPAC name is 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
• PubChem CID: 42619172
• Molecular Formula: C66H92N8O12S
• Molecular Weight: 1221.57 g/mol
• Exact Mass: 1220.66
• IUPAC Name: 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
• SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(NC(=O)CCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc5ccccc5C(Nc5ccccn5)C(c5ccccn5)C(O)c5ccccc5)CC[C@]4(C)C3C[C@H](O)[C@]12C
• InChI: InChI=1S/C66H92N8O12S/c1-41(25-28-55(77)69-36-37-87(83,84)85)46-26-27-47-58-48(40-53(76)66(46,47)6)65(5)32-31-44(38-43(65)39-52(58)75)71-56(78)29-30-57(79)72-51(23-13-16-35-70-63(82)86-64(2,3)4)62(81)73-49-21-11-10-20-45(49)60(74-54-24-14-17-34-68-54)59(50-22-12-15-33-67-50)61(80)42-18-8-7-9-19-42/h7-12,14-15,17-22,24,33-34,41,43-44,46-48,51-53,58-61,75-76,80H,13,16,23,25-32,35-40H2,1-6H3,(H,68,74)(H,69,77)(H,70,82)(H,71,78)(H,72,79)(H,73,81)(H,83,84,85)/t41?,43?,44?,46?,47?,48?,51?,52?,53-,58?,59?,60?,61?,65-,66+/m0/s1
• InChIKey: CRFQCBOKNGHRJS-DOLKQGMKSA-N
• XLogP: 8.55
• TPSA: 307.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1221.57
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid (CID 42619172) is 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(NC(=O)CCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc5ccccc5C(Nc5ccccn5)C(c5ccccn5)C(O)c5ccccc5)CC[C@]4(C)C3C[C@H](O)[C@]12C.

What is the InChIKey of 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid?

The InChIKey is CRFQCBOKNGHRJS-DOLKQGMKSA-N. The full InChI is InChI=1S/C66H92N8O12S/c1-41(25-28-55(77)69-36-37-87(83,84)85)46-26-27-47-58-48(40-53(76)66(46,47)6)65(5)32-31-44(38-43(65)39-52(58)75)71-56(78)29-30-57(79)72-51(23-13-16-35-70-63(82)86-64(2,3)4)62(81)73-49-21-11-10-20-45(49)60(74-54-24-14-17-34-68-54)59(50-22-12-15-33-67-50)61(80)42-18-8-7-9-19-42/h7-12,14-15,17-22,24,33-34,41,43-44,46-48,51-53,58-61,75-76,80H,13,16,23,25-32,35-40H2,1-6H3,(H,68,74)(H,69,77)(H,70,82)(H,71,78)(H,72,79)(H,73,81)(H,83,84,85)/t41?,43?,44?,46?,47?,48?,51?,52?,53-,58?,59?,60?,61?,65-,66+/m0/s1.

What are the key properties of 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid?

2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid has a molecular weight of 1221.57 g/mol, XLogP of 8.55, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid is sourced from PubChem (CID 42619172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).