[4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

C86H108N6O9 — CID 90154432

About [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

[4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (PubChem CID 90154432) has the molecular formula C86H108N6O9 and a molecular weight of 1369.84 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
• PubChem CID: 90154432
• Molecular Formula: C86H108N6O9
• Molecular Weight: 1369.84 g/mol
• Exact Mass: 1368.82
• IUPAC Name: [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
• SMILES: COc1ccc(C(NCCCC[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(C)cc3)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C86H108N6O9/c1-59(2)18-16-19-61(4)75-43-44-76-74-42-35-68-55-73(47-49-84(68,5)77(74)48-50-85(75,76)6)99-53-17-51-88-79(93)45-46-80(94)90-70(54-62-27-29-63(57-87)30-28-62)56-81(95)92-78(82(96)91-69-36-31-64(32-37-69)58-100-83(97)101-72-38-25-60(3)26-39-72)24-14-15-52-89-86(65-20-10-8-11-21-65,66-22-12-9-13-23-66)67-33-40-71(98-7)41-34-67/h8-13,20-23,25-41,59,61,70,73-78,89H,14-19,24,42-56,58H2,1-7H3,(H,88,93)(H,90,94)(H,91,96)(H,92,95)/t61-,70+,73+,74+,75-,76+,77+,78+,84+,85-/m1/s1
• InChIKey: YSELIBQOUXTXFF-CGBSPMIRSA-N
• XLogP: 16.60
• TPSA: 206.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.84
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (CID 90154432) is [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is COc1ccc(C(NCCCC[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(C)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The InChIKey is YSELIBQOUXTXFF-CGBSPMIRSA-N. The full InChI is InChI=1S/C86H108N6O9/c1-59(2)18-16-19-61(4)75-43-44-76-74-42-35-68-55-73(47-49-84(68,5)77(74)48-50-85(75,76)6)99-53-17-51-88-79(93)45-46-80(94)90-70(54-62-27-29-63(57-87)30-28-62)56-81(95)92-78(82(96)91-69-36-31-64(32-37-69)58-100-83(97)101-72-38-25-60(3)26-39-72)24-14-15-52-89-86(65-20-10-8-11-21-65,66-22-12-9-13-23-66)67-33-40-71(98-7)41-34-67/h8-13,20-23,25-41,59,61,70,73-78,89H,14-19,24,42-56,58H2,1-7H3,(H,88,93)(H,90,94)(H,91,96)(H,92,95)/t61-,70+,73+,74+,75-,76+,77+,78+,84+,85-/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

[4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate has a molecular weight of 1369.84 g/mol, XLogP of 16.60, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(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-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is sourced from PubChem (CID 90154432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).