[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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate

C105H145N14O17S2+ — CID 90949486

About [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate

[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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate (PubChem CID 90949486) has the molecular formula C105H145N14O17S2+ and a molecular weight of 1939.53 g/mol. Its IUPAC name is [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate.

Molecular Properties

• Compound Name: [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate
• PubChem CID: 90949486
• Molecular Formula: C105H145N14O17S2+
• Molecular Weight: 1939.53 g/mol
• Exact Mass: 1938.03
• IUPAC Name: [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CNC(=O)C(NC(=O)C5CSSCC(NC(=O)C(Cc6ccc7ccccc7c6)NC(=O)C6CCCN6C(=O)C6CCCN6C(=O)c6ccc[n+](C)c6)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CC6C=NC7C=CC=CC67)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)N5)C(C)O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C105H144N14O17S2/c1-61(2)23-19-24-63(5)76-41-42-77-75-40-37-71-55-73(43-45-104(71,10)78(75)44-46-105(76,77)11)135-88(122)57-108-98(130)90(64(6)120)116-96(128)85-60-138-137-59-84(113-93(125)82(53-66-33-36-67-25-13-14-26-68(67)51-66)112-97(129)86-31-21-49-118(86)101(133)87-32-22-50-119(87)100(132)69-27-20-48-117(12)58-69)95(127)110-81(52-65-34-38-72(121)39-35-65)92(124)111-83(54-70-56-107-79-29-16-15-28-74(70)79)94(126)109-80(91(123)115-89(62(3)4)99(131)114-85)30-17-18-47-106-102(134)136-103(7,8)9/h13-16,20,25-29,33-39,48,51,56,58,61-64,70,73-87,89-90,120H,17-19,21-24,30-32,40-47,49-50,52-55,57,59-60H2,1-12H3,(H10-,106,108,109,110,111,112,113,114,115,116,121,123,124,125,126,127,128,129,130,131,134)/p+1
• InChIKey: VUFRMEYNUNRACV-UHFFFAOYSA-O
• XLogP: 9.73
• TPSA: 423.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.53
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate?

The IUPAC name of [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate (CID 90949486) is [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate.

What is the SMILES notation for [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate?

The canonical SMILES for [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CNC(=O)C(NC(=O)C5CSSCC(NC(=O)C(Cc6ccc7ccccc7c6)NC(=O)C6CCCN6C(=O)C6CCCN6C(=O)c6ccc[n+](C)c6)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CC6C=NC7C=CC=CC67)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)N5)C(C)O)CCC4(C)C3CCC12C.

What is the InChIKey of [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate?

The InChIKey is VUFRMEYNUNRACV-UHFFFAOYSA-O. The full InChI is InChI=1S/C105H144N14O17S2/c1-61(2)23-19-24-63(5)76-41-42-77-75-40-37-71-55-73(43-45-104(71,10)78(75)44-46-105(76,77)11)135-88(122)57-108-98(130)90(64(6)120)116-96(128)85-60-138-137-59-84(113-93(125)82(53-66-33-36-67-25-13-14-26-68(67)51-66)112-97(129)86-31-21-49-118(86)101(133)87-32-22-50-119(87)100(132)69-27-20-48-117(12)58-69)95(127)110-81(52-65-34-38-72(121)39-35-65)92(124)111-83(54-70-56-107-79-29-16-15-28-74(70)79)94(126)109-80(91(123)115-89(62(3)4)99(131)114-85)30-17-18-47-106-102(134)136-103(7,8)9/h13-16,20,25-29,33-39,48,51,56,58,61-64,70,73-87,89-90,120H,17-19,21-24,30-32,40-47,49-50,52-55,57,59-60H2,1-12H3,(H10-,106,108,109,110,111,112,113,114,115,116,121,123,124,125,126,127,128,129,130,131,134)/p+1.

What are the key properties of [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate?

[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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate has a molecular weight of 1939.53 g/mol, XLogP of 9.73, 30 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 2-[[2-[[13-(3a,7a-dihydro-3H-indol-3-ylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[2-[[1-[1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetate is sourced from PubChem (CID 90949486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).