N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide

C77H102FN5O7 — CID 90122495

About N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide

N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide (PubChem CID 90122495) has the molecular formula C77H102FN5O7 and a molecular weight of 1228.69 g/mol. Its IUPAC name is N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide
• PubChem CID: 90122495
• Molecular Formula: C77H102FN5O7
• Molecular Weight: 1228.69 g/mol
• Exact Mass: 1227.78
• IUPAC Name: N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide
• SMILES: COc1ccc(C(NCCCCC(NC(=O)CC(Cc2ccc(F)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C77H102FN5O7/c1-53(2)17-15-18-54(3)67-38-39-68-66-37-30-60-50-65(42-44-75(60,4)69(66)43-45-76(67,68)5)90-48-16-46-79-71(85)40-41-72(86)81-63(49-55-24-31-61(78)32-25-55)51-73(87)83-70(74(88)82-62-33-26-56(52-84)27-34-62)23-13-14-47-80-77(57-19-9-7-10-20-57,58-21-11-8-12-22-58)59-28-35-64(89-6)36-29-59/h7-12,19-22,24-36,53-54,63,65-70,80,84H,13-18,23,37-52H2,1-6H3,(H,79,85)(H,81,86)(H,82,88)(H,83,87)/t54?,63?,65-,66-,67+,68-,69-,70?,75-,76+/m0/s1
• InChIKey: SWESPWIYZIQAES-KLSJLSNOSA-N
• XLogP: 14.33
• TPSA: 167.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.69
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide (CID 90122495) is N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide is COc1ccc(C(NCCCCC(NC(=O)CC(Cc2ccc(F)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide?

The InChIKey is SWESPWIYZIQAES-KLSJLSNOSA-N. The full InChI is InChI=1S/C77H102FN5O7/c1-53(2)17-15-18-54(3)67-38-39-68-66-37-30-60-50-65(42-44-75(60,4)69(66)43-45-76(67,68)5)90-48-16-46-79-71(85)40-41-72(86)81-63(49-55-24-31-61(78)32-25-55)51-73(87)83-70(74(88)82-62-33-26-56(52-84)27-34-62)23-13-14-47-80-77(57-19-9-7-10-20-57,58-21-11-8-12-22-58)59-28-35-64(89-6)36-29-59/h7-12,19-22,24-36,53-54,63,65-70,80,84H,13-18,23,37-52H2,1-6H3,(H,79,85)(H,81,86)(H,82,88)(H,83,87)/t54?,63?,65-,66-,67+,68-,69-,70?,75-,76+/m0/s1.

What are the key properties of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide?

N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide has a molecular weight of 1228.69 g/mol, XLogP of 14.33, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 90122495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).