(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide

C87H121N21O20S — CID 138534881

About (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide

(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide (PubChem CID 138534881) has the molecular formula C87H121N21O20S and a molecular weight of 1813.12 g/mol. Its IUPAC name is (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide
• PubChem CID: 138534881
• Molecular Formula: C87H121N21O20S
• Molecular Weight: 1813.12 g/mol
• Exact Mass: 1811.88
• IUPAC Name: (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@@H](CCCN)NC(=O)[C@H]2CCC/C=C\CCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C87H121N21O20S/c1-47(2)33-60-86(127)108-43-53(111)37-70(108)82(123)97-59(35-50-40-92-56-21-15-13-19-54(50)56)77(118)102-65(44-109)79(120)100-62(36-51-41-93-57-22-16-14-20-55(51)57)84(125)106(6)69-25-12-10-8-7-9-11-24-67(105(5)87(69)128)80(121)96-58(23-17-31-88)76(117)103-66(75(116)94-42-72(91)113)45-129-46-73(114)95-61(34-49-27-29-52(110)30-28-49)83(124)104(4)48(3)74(115)98-63(38-71(90)112)85(126)107-32-18-26-68(107)81(122)101-64(39-89)78(119)99-60/h7-8,13-16,19-22,27-30,40-41,47-48,53,58-70,92-93,109-111H,9-12,17-18,23-26,31-39,42-46,88-89H2,1-6H3,(H2,90,112)(H2,91,113)(H,94,116)(H,95,114)(H,96,121)(H,97,123)(H,98,115)(H,99,119)(H,100,120)(H,101,122)(H,102,118)(H,103,117)/b8-7-/t48-,53+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70-/m0/s1
• InChIKey: MASYKVMCHMPAPR-PZABRUIQSA-N
• XLogP: -3.93
• TPSA: 623.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.12
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide?

The IUPAC name of (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide (CID 138534881) is (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide.

What is the SMILES notation for (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide?

The canonical SMILES for (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@@H](CCCN)NC(=O)[C@H]2CCC/C=C\CCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide?

The InChIKey is MASYKVMCHMPAPR-PZABRUIQSA-N. The full InChI is InChI=1S/C87H121N21O20S/c1-47(2)33-60-86(127)108-43-53(111)37-70(108)82(123)97-59(35-50-40-92-56-21-15-13-19-54(50)56)77(118)102-65(44-109)79(120)100-62(36-51-41-93-57-22-16-14-20-55(51)57)84(125)106(6)69-25-12-10-8-7-9-11-24-67(105(5)87(69)128)80(121)96-58(23-17-31-88)76(117)103-66(75(116)94-42-72(91)113)45-129-46-73(114)95-61(34-49-27-29-52(110)30-28-49)83(124)104(4)48(3)74(115)98-63(38-71(90)112)85(126)107-32-18-26-68(107)81(122)101-64(39-89)78(119)99-60/h7-8,13-16,19-22,27-30,40-41,47-48,53,58-70,92-93,109-111H,9-12,17-18,23-26,31-39,42-46,88-89H2,1-6H3,(H2,90,112)(H2,91,113)(H,94,116)(H,95,114)(H,96,121)(H,97,123)(H,98,115)(H,99,119)(H,100,120)(H,101,122)(H,102,118)(H,103,117)/b8-7-/t48-,53+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70-/m0/s1.

What are the key properties of (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide?

(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide has a molecular weight of 1813.12 g/mol, XLogP of -3.93, 18 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43S,46R,49R,53Z)-22-(aminomethyl)-N,31-bis(2-amino-2-oxoethyl)-46-(3-aminopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,59-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,58-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,59-tetradecazatetracyclo[47.8.2.013,17.025,29]nonapentacont-53-ene-43-carboxamide is sourced from PubChem (CID 138534881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).