[2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate

C91H122N13O19S2+ — CID 59905767

About [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate

[2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 59905767) has the molecular formula C91H122N13O19S2+ and a molecular weight of 1766.18 g/mol. Its IUPAC name is [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 59905767
• Molecular Formula: C91H122N13O19S2+
• Molecular Weight: 1766.18 g/mol
• Exact Mass: 1764.84
• IUPAC Name: [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CO[C@@]1(C(=O)OCC(NC(=O)C2CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)c3ccc[n+](C)c3)C(=O)NC(Cc3ccccc3)C(=O)NC(CC3=CNC4C=CC=CC34)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)N2)C(C)O)CCC2C3CCC4=CC(=O)CCC4C3C(O)CC21C
• InChI: InChI=1S/C91H121N13O19S2/c1-52(105)69(49-122-87(119)91(121-8)37-36-63-62-34-32-56-44-59(107)33-35-61(56)75(62)74(108)46-90(63,91)6)98-82(114)71-51-125-124-50-70(99-79(111)67(43-55-24-13-10-14-25-55)97-83(115)72-30-20-40-103(72)86(118)73-31-21-41-104(73)85(117)57-26-19-39-102(7)48-57)81(113)95-66(42-54-22-11-9-12-23-54)78(110)96-68(45-58-47-93-64-28-16-15-27-60(58)64)80(112)94-65(77(109)101-76(53(2)106)84(116)100-71)29-17-18-38-92-88(120)123-89(3,4)5/h9-16,19,22-28,39,44,47-48,52-53,60-76,93,105-106,108H,17-18,20-21,29-38,40-43,45-46,49-51H2,1-8H3,(H8-,92,94,95,96,97,98,99,100,101,109,110,111,112,113,114,115,116,120)/p+1/t52?,53?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,90?,91-/m1/s1
• InChIKey: DJAPPPPYMNVJPA-SYDIRKKBSA-O
• XLogP: 3.35
• TPSA: 440.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.18
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 59905767) is [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate is CO[C@@]1(C(=O)OCC(NC(=O)C2CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)c3ccc[n+](C)c3)C(=O)NC(Cc3ccccc3)C(=O)NC(CC3=CNC4C=CC=CC34)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)N2)C(C)O)CCC2C3CCC4=CC(=O)CCC4C3C(O)CC21C.

What is the InChIKey of [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is DJAPPPPYMNVJPA-SYDIRKKBSA-O. The full InChI is InChI=1S/C91H121N13O19S2/c1-52(105)69(49-122-87(119)91(121-8)37-36-63-62-34-32-56-44-59(107)33-35-61(56)75(62)74(108)46-90(63,91)6)98-82(114)71-51-125-124-50-70(99-79(111)67(43-55-24-13-10-14-25-55)97-83(115)72-30-20-40-103(72)86(118)73-31-21-41-104(73)85(117)57-26-19-39-102(7)48-57)81(113)95-66(42-54-22-11-9-12-23-54)78(110)96-68(45-58-47-93-64-28-16-15-27-60(58)64)80(112)94-65(77(109)101-76(53(2)106)84(116)100-71)29-17-18-38-92-88(120)123-89(3,4)5/h9-16,19,22-28,39,44,47-48,52-53,60-76,93,105-106,108H,17-18,20-21,29-38,40-43,45-46,49-51H2,1-8H3,(H8-,92,94,95,96,97,98,99,100,101,109,110,111,112,113,114,115,116,120)/p+1/t52?,53?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,90?,91-/m1/s1.

What are the key properties of [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate?

[2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 1766.18 g/mol, XLogP of 3.35, 25 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[13-(3a,7a-dihydro-1H-indol-3-ylmethyl)-16-benzyl-7-(1-hydroxyethyl)-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-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] (17S)-11-hydroxy-17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 59905767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).