(6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide

C78H99N17O16S — CID 162253022

About (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide

(6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide (PubChem CID 162253022) has the molecular formula C78H99N17O16S and a molecular weight of 1562.82 g/mol. Its IUPAC name is (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide
• PubChem CID: 162253022
• Molecular Formula: C78H99N17O16S
• Molecular Weight: 1562.82 g/mol
• Exact Mass: 1561.72
• IUPAC Name: (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2=CCC=N2)NC1=O
• InChI: InChI=1S/C78H99N17O16S/c1-6-8-21-54-70(103)89-58(31-48-18-15-26-81-48)72(105)88-57(30-47-35-83-53-23-14-12-20-51(47)53)75(108)93-66(41(3)4)77(110)92-61(68(80)101)39-112-40-64(99)85-55(28-43-24-25-44-16-9-10-17-45(44)27-43)74(107)94-67(42(5)7-2)78(111)91-60(38-96)69(102)84-36-65(100)95-37-49(97)32-62(95)76(109)90-59(33-63(79)98)73(106)87-56(71(104)86-54)29-46-34-82-52-22-13-11-19-50(46)52/h9-14,16-20,22-27,34-35,41-42,49,54-62,66-67,82-83,96-97H,6-8,15,21,28-33,36-40H2,1-5H3,(H2,79,98)(H2,80,101)(H,84,102)(H,85,99)(H,86,104)(H,87,106)(H,88,105)(H,89,103)(H,90,109)(H,91,111)(H,92,110)(H,93,108)(H,94,107)/t42-,49+,54-,55-,56-,57-,58+,59-,60-,61-,62-,66-,67-/m0/s1
• InChIKey: QHNDTFRTXVFDSD-UJHCURPASA-N
• XLogP: -0.50
• TPSA: 510.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.82
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide?

The IUPAC name of (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide (CID 162253022) is (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide.

What is the SMILES notation for (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide?

The canonical SMILES for (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide is CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2=CCC=N2)NC1=O.

What is the InChIKey of (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide?

The InChIKey is QHNDTFRTXVFDSD-UJHCURPASA-N. The full InChI is InChI=1S/C78H99N17O16S/c1-6-8-21-54-70(103)89-58(31-48-18-15-26-81-48)72(105)88-57(30-47-35-83-53-23-14-12-20-51(47)53)75(108)93-66(41(3)4)77(110)92-61(68(80)101)39-112-40-64(99)85-55(28-43-24-25-44-16-9-10-17-45(44)27-43)74(107)94-67(42(5)7-2)78(111)91-60(38-96)69(102)84-36-65(100)95-37-49(97)32-62(95)76(109)90-59(33-63(79)98)73(106)87-56(71(104)86-54)29-46-34-82-52-22-13-11-19-50(46)52/h9-14,16-20,22-27,34-35,41-42,49,54-62,66-67,82-83,96-97H,6-8,15,21,28-33,36-40H2,1-5H3,(H2,79,98)(H2,80,101)(H,84,102)(H,85,99)(H,86,104)(H,87,106)(H,88,105)(H,89,103)(H,90,109)(H,91,111)(H,92,110)(H,93,108)(H,94,107)/t42-,49+,54-,55-,56-,57-,58+,59-,60-,61-,62-,66-,67-/m0/s1.

What are the key properties of (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide?

(6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide has a molecular weight of 1562.82 g/mol, XLogP of -0.50, 18 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,18R,21S,24S,27R,30S,33S,36S,39S,41R)-36-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-30-butyl-41-hydroxy-6-(hydroxymethyl)-24,33-bis(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-2,5,8,11,14,20,23,26,29,32,35,38-dodecaoxo-21-propan-2-yl-27-(3H-pyrrol-5-ylmethyl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-18-carboxamide is sourced from PubChem (CID 162253022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).