[(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium

C84H104N7O11+ — CID 123892229

About [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium

[(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium (PubChem CID 123892229) has the molecular formula C84H104N7O11+ and a molecular weight of 1387.79 g/mol. Its IUPAC name is [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium
• PubChem CID: 123892229
• Molecular Formula: C84H104N7O11+
• Molecular Weight: 1387.79 g/mol
• Exact Mass: 1386.78
• IUPAC Name: [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium
• SMILES: COc1ccc([N+](CCCC[C@H](NC(=O)C[C@H](Cc2ccc(C#N)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C84H103N7O11/c1-58(2)17-15-18-59(3)74-42-43-75-73-41-30-63-54-72(46-48-83(63,4)76(73)47-49-84(74,75)5)100-52-16-50-86-78(92)44-45-79(93)87-65(53-60-24-26-61(56-85)27-25-60)55-80(94)89-77(81(95)88-64-31-28-62(29-32-64)57-101-82(96)102-71-37-33-66(34-38-71)90(97)98)23-13-14-51-91(67-19-9-7-10-20-67,68-21-11-8-12-22-68)69-35-39-70(99-6)40-36-69/h7-12,19-22,24-40,58-59,65,72-77H,13-18,23,41-55,57H2,1-6H3,(H3-,86,87,88,89,92,93,94,95)/p+1/t59-,65+,72+,73+,74-,75+,76+,77+,83+,84-/m1/s1
• InChIKey: XYJMGBQMCZZYFF-VJGJUZHRSA-O
• XLogP: 17.29
• TPSA: 237.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.79
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium?

The IUPAC name of [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium (CID 123892229) is [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium.

What is the SMILES notation for [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium?

The canonical SMILES for [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium is COc1ccc([N+](CCCC[C@H](NC(=O)C[C@H](Cc2ccc(C#N)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium?

The InChIKey is XYJMGBQMCZZYFF-VJGJUZHRSA-O. The full InChI is InChI=1S/C84H103N7O11/c1-58(2)17-15-18-59(3)74-42-43-75-73-41-30-63-54-72(46-48-83(63,4)76(73)47-49-84(74,75)5)100-52-16-50-86-78(92)44-45-79(93)87-65(53-60-24-26-61(56-85)27-25-60)55-80(94)89-77(81(95)88-64-31-28-62(29-32-64)57-101-82(96)102-71-37-33-66(34-38-71)90(97)98)23-13-14-51-91(67-19-9-7-10-20-67,68-21-11-8-12-22-68)69-35-39-70(99-6)40-36-69/h7-12,19-22,24-40,58-59,65,72-77H,13-18,23,41-55,57H2,1-6H3,(H3-,86,87,88,89,92,93,94,95)/p+1/t59-,65+,72+,73+,74-,75+,76+,77+,83+,84-/m1/s1.

What are the key properties of [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium?

[(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium has a molecular weight of 1387.79 g/mol, XLogP of 17.29, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium is sourced from PubChem (CID 123892229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).