(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide

C93H118N16O18S — CID 130415978

About (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide

(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide (PubChem CID 130415978) has the molecular formula C93H118N16O18S and a molecular weight of 1780.13 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide
• PubChem CID: 130415978
• Molecular Formula: C93H118N16O18S
• Molecular Weight: 1780.13 g/mol
• Exact Mass: 1778.85
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H118N16O18S/c1-9-10-32-76-92(126)105(5)52-80(114)99-73(53-110)86(120)97-57(4)89(123)107(7)77(47-59-26-16-12-17-27-59)88(122)103-72(46-62-36-40-65(112)41-37-62)91(125)109-42-23-22-33-75(109)87(121)102-70(49-63-50-95-67-31-21-20-30-66(63)67)85(119)101-69(44-61-34-38-64(111)39-35-61)84(118)100-68(43-56(2)3)83(117)104-74(82(116)96-51-79(94)113)54-128-55-81(115)98-71(45-58-24-14-11-15-25-58)90(124)108(8)78(93(127)106(76)6)48-60-28-18-13-19-29-60/h11-21,24-31,34-41,50,56-57,68-78,95,110-112H,9-10,22-23,32-33,42-49,51-55H2,1-8H3,(H2,94,113)(H,96,116)(H,97,120)(H,98,115)(H,99,114)(H,100,118)(H,101,119)(H,102,121)(H,103,122)(H,104,117)/t57-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1
• InChIKey: YQTCVKGPVKWTAX-WHUJMERBSA-N
• XLogP: 2.13
• TPSA: 483.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.13
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide (CID 130415978) is (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide?

The InChIKey is YQTCVKGPVKWTAX-WHUJMERBSA-N. The full InChI is InChI=1S/C93H118N16O18S/c1-9-10-32-76-92(126)105(5)52-80(114)99-73(53-110)86(120)97-57(4)89(123)107(7)77(47-59-26-16-12-17-27-59)88(122)103-72(46-62-36-40-65(112)41-37-62)91(125)109-42-23-22-33-75(109)87(121)102-70(49-63-50-95-67-31-21-20-30-66(63)67)85(119)101-69(44-61-34-38-64(111)39-35-61)84(118)100-68(43-56(2)3)83(117)104-74(82(116)96-51-79(94)113)54-128-55-81(115)98-71(45-58-24-14-11-15-25-58)90(124)108(8)78(93(127)106(76)6)48-60-28-18-13-19-29-60/h11-21,24-31,34-41,50,56-57,68-78,95,110-112H,9-10,22-23,32-33,42-49,51-55H2,1-8H3,(H2,94,113)(H,96,116)(H,97,120)(H,98,115)(H,99,114)(H,100,118)(H,101,119)(H,102,121)(H,103,122)(H,104,117)/t57-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide?

(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide has a molecular weight of 1780.13 g/mol, XLogP of 2.13, 21 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-6,21,24-tribenzyl-18-butyl-12-(hydroxymethyl)-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.4.0]hexatetracontane-30-carboxamide is sourced from PubChem (CID 130415978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).