[(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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

C94H131N13O15S2 — CID 22835207

About [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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

[(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 22835207) has the molecular formula C94H131N13O15S2 and a molecular weight of 1747.29 g/mol. Its IUPAC name is [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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: [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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: 22835207
• Molecular Formula: C94H131N13O15S2
• Molecular Weight: 1747.29 g/mol
• Exact Mass: 1745.93
• IUPAC Name: [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@@H](OC(=O)NCCCC[C@@H]5NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H]6CCCN6C(=O)[C@@H]6CCCN6C(=O)C6=CCC=CN6C)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC5=O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C94H131N13O15S2/c1-56(2)24-21-25-57(3)67-40-41-68-66-39-37-63-36-38-64(51-94(63,7)69(66)42-43-93(67,68)6)122-92(121)95-44-19-17-32-71-82(111)104-81(59(5)110)89(118)103-77(87(116)101-75(53-108)58(4)109)55-124-123-54-76(86(115)98-72(48-60-26-11-9-12-27-60)83(112)99-74(85(114)97-71)50-62-52-96-70-31-16-15-30-65(62)70)102-84(113)73(49-61-28-13-10-14-29-61)100-88(117)78-34-22-46-106(78)91(120)80-35-23-47-107(80)90(119)79-33-18-20-45-105(79)8/h9-16,20,26-31,33,37,45,52,56-59,64,66-69,71-78,80-81,96,108-110H,17-19,21-25,32,34-36,38-44,46-51,53-55H2,1-8H3,(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-,64-,66+,67-,68+,69+,71+,72+,73+,74+,75-,76+,77+,78-,80+,81-,93-,94+/m1/s1
• InChIKey: GQJHPMVGBWUZNF-MLDUNBLHSA-N
• XLogP: 8.24
• TPSA: 391.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.29
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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 [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 22835207) is [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@@H](OC(=O)NCCCC[C@@H]5NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H]6CCCN6C(=O)[C@@H]6CCCN6C(=O)C6=CCC=CN6C)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC5=O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 GQJHPMVGBWUZNF-MLDUNBLHSA-N. The full InChI is InChI=1S/C94H131N13O15S2/c1-56(2)24-21-25-57(3)67-40-41-68-66-39-37-63-36-38-64(51-94(63,7)69(66)42-43-93(67,68)6)122-92(121)95-44-19-17-32-71-82(111)104-81(59(5)110)89(118)103-77(87(116)101-75(53-108)58(4)109)55-124-123-54-76(86(115)98-72(48-60-26-11-9-12-27-60)83(112)99-74(85(114)97-71)50-62-52-96-70-31-16-15-30-65(62)70)102-84(113)73(49-61-28-13-10-14-29-61)100-88(117)78-34-22-46-106(78)91(120)80-35-23-47-107(80)90(119)79-33-18-20-45-105(79)8/h9-16,20,26-31,33,37,45,52,56-59,64,66-69,71-78,80-81,96,108-110H,17-19,21-25,32,34-36,38-44,46-51,53-55H2,1-8H3,(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-,64-,66+,67-,68+,69+,71+,72+,73+,74+,75-,76+,77+,78-,80+,81-,93-,94+/m1/s1.

What are the key properties of [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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?

[(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 1747.29 g/mol, XLogP of 8.24, 28 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-2-yl] N-[4-[(4R,7R,10S,13S,16S,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-19-[[(2S)-2-[[(2R)-1-[(2S)-1-(1-methyl-4H-pyridine-2-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 22835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).