[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C93H109N11O23S2 — CID 59050433

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59050433) has the molecular formula C93H109N11O23S2 and a molecular weight of 1813.08 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59050433
• Molecular Formula: C93H109N11O23S2
• Molecular Weight: 1813.08 g/mol
• Exact Mass: 1811.71
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
• InChI: InChI=1S/C93H109N11O23S2/c1-50-67(45-93(123)79(127-88(120)56-29-16-9-17-30-56)77-91(5,68(107)44-69-92(77,122)49-124-69)78(111)75(110)72(50)90(93,3)4)125-89(121)76(74(54-25-12-7-13-26-54)104-81(113)55-27-14-8-15-28-55)126-71(109)35-22-34-70(108)97-62(41-52-23-10-6-11-24-52)83(115)102-65-47-128-129-48-66(87(119)103-73(51(2)105)80(95)112)101-82(114)61(33-20-21-40-94)98-85(117)64(43-57-46-96-60-32-19-18-31-59(57)60)100-84(116)63(99-86(65)118)42-53-36-38-58(106)39-37-53/h6-19,23-32,36-39,46,51,61-69,73-77,79,96,105-107,110,122-123H,20-22,33-35,40-45,47-49,94H2,1-5H3,(H2,95,112)(H,97,108)(H,98,117)(H,99,118)(H,100,116)(H,101,114)(H,102,115)(H,103,119)(H,104,113)/t51-,61+,62-,63+,64-,65+,66+,67+,68+,69-,73+,74+,75-,76-,77+,79+,91-,92+,93-/m1/s1
• InChIKey: VRQDKTFCDFZSSB-MQZMMXSXSA-N
• XLogP: 3.01
• TPSA: 544.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.08
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59050433) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is VRQDKTFCDFZSSB-MQZMMXSXSA-N. The full InChI is InChI=1S/C93H109N11O23S2/c1-50-67(45-93(123)79(127-88(120)56-29-16-9-17-30-56)77-91(5,68(107)44-69-92(77,122)49-124-69)78(111)75(110)72(50)90(93,3)4)125-89(121)76(74(54-25-12-7-13-26-54)104-81(113)55-27-14-8-15-28-55)126-71(109)35-22-34-70(108)97-62(41-52-23-10-6-11-24-52)83(115)102-65-47-128-129-48-66(87(119)103-73(51(2)105)80(95)112)101-82(114)61(33-20-21-40-94)98-85(117)64(43-57-46-96-60-32-19-18-31-59(57)60)100-84(116)63(99-86(65)118)42-53-36-38-58(106)39-37-53/h6-19,23-32,36-39,46,51,61-69,73-77,79,96,105-107,110,122-123H,20-22,33-35,40-45,47-49,94H2,1-5H3,(H2,95,112)(H,97,108)(H,98,117)(H,99,118)(H,100,116)(H,101,114)(H,102,115)(H,103,119)(H,104,113)/t51-,61+,62-,63+,64-,65+,66+,67+,68+,69-,73+,74+,75-,76-,77+,79+,91-,92+,93-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1813.08 g/mol, XLogP of 3.01, 30 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59050433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).