[(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate

C94H133N13O15S2 — CID 59905768

About [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate

[(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate (PubChem CID 59905768) has the molecular formula C94H133N13O15S2 and a molecular weight of 1749.31 g/mol. Its IUPAC name is [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate
• PubChem CID: 59905768
• Molecular Formula: C94H133N13O15S2
• Molecular Weight: 1749.31 g/mol
• Exact Mass: 1747.95
• IUPAC Name: [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCC5NC(=O)C(CC6=CNC7C=CC=CC67)NC(=O)C(Cc6ccccc6)NC(=O)C(NC(=O)C(Cc6ccccc6)NC(=O)C6CCCN6C(=O)C6CCCN6C(=O)C6=CN(C)C=CC6)CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC5=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C94H133N13O15S2/c1-56(2)23-19-24-57(3)68-37-38-69-67-36-35-64-50-65(39-41-93(64,6)70(67)40-42-94(68,69)7)122-92(121)95-43-18-17-32-72-82(111)104-81(59(5)110)89(118)103-78(87(116)101-76(53-108)58(4)109)55-124-123-54-77(86(115)98-73(47-60-25-11-9-12-26-60)83(112)99-75(85(114)97-72)49-63-51-96-71-31-16-15-30-66(63)71)102-84(113)74(48-61-27-13-10-14-28-61)100-88(117)79-33-21-45-106(79)91(120)80-34-22-46-107(80)90(119)62-29-20-44-105(8)52-62/h9-16,20,25-28,30-31,35,44,51-52,56-59,65-81,96,108-110H,17-19,21-24,29,32-34,36-43,45-50,53-55H2,1-8H3,(H,95,121)(H,97,114)(H,98,115)(H,99,112)(H,100,117)(H,101,116)(H,102,113)(H,103,118)(H,104,111)/t57?,58?,59?,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,93?,94?/m0/s1
• InChIKey: OJFSARVKXNPFAP-HVWVVEQLSA-N
• XLogP: 7.51
• TPSA: 387.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.31
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate?

The IUPAC name of [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate (CID 59905768) is [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate.

What is the SMILES notation for [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate?

The canonical SMILES for [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCC5NC(=O)C(CC6=CNC7C=CC=CC67)NC(=O)C(Cc6ccccc6)NC(=O)C(NC(=O)C(Cc6ccccc6)NC(=O)C6CCCN6C(=O)C6CCCN6C(=O)C6=CN(C)C=CC6)CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC5=O)CCC4(C)C3CCC12C.

What is the InChIKey of [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate?

The InChIKey is OJFSARVKXNPFAP-HVWVVEQLSA-N. The full InChI is InChI=1S/C94H133N13O15S2/c1-56(2)23-19-24-57(3)68-37-38-69-67-36-35-64-50-65(39-41-93(64,6)70(67)40-42-94(68,69)7)122-92(121)95-43-18-17-32-72-82(111)104-81(59(5)110)89(118)103-78(87(116)101-76(53-108)58(4)109)55-124-123-54-77(86(115)98-73(47-60-25-11-9-12-26-60)83(112)99-75(85(114)97-72)49-63-51-96-71-31-16-15-30-66(63)71)102-84(113)74(48-61-27-13-10-14-28-61)100-88(117)79-33-21-45-106(79)91(120)80-34-22-46-107(80)90(119)62-29-20-44-105(8)52-62/h9-16,20,25-28,30-31,35,44,51-52,56-59,65-81,96,108-110H,17-19,21-24,29,32-34,36-43,45-50,53-55H2,1-8H3,(H,95,121)(H,97,114)(H,98,115)(H,99,112)(H,100,117)(H,101,116)(H,102,113)(H,103,118)(H,104,111)/t57?,58?,59?,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,93?,94?/m0/s1.

What are the key properties of [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate?

[(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate has a molecular weight of 1749.31 g/mol, XLogP of 7.51, 28 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-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] N-[4-[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-19-[[2-[[1-[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]butyl]carbamate is sourced from PubChem (CID 59905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).