(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide

C97H124N16O18S — CID 130415985

About (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide

(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide (PubChem CID 130415985) has the molecular formula C97H124N16O18S and a molecular weight of 1834.22 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide
• PubChem CID: 130415985
• Molecular Formula: C97H124N16O18S
• Molecular Weight: 1834.22 g/mol
• Exact Mass: 1832.90
• IUPAC Name: (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)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/C97H124N16O18S/c1-9-10-33-79-96(130)113-45-24-35-78(113)91(125)106-75(55-114)89(123)108-84(59(4)5)97(131)110(7)80(50-61-27-16-12-17-28-61)92(126)105-74(49-64-38-42-67(116)43-39-64)94(128)112-44-23-22-34-77(112)90(124)104-72(52-65-53-99-69-32-21-20-31-68(65)69)88(122)103-71(47-63-36-40-66(115)41-37-63)87(121)102-70(46-58(2)3)86(120)107-76(85(119)100-54-82(98)117)56-132-57-83(118)101-73(48-60-25-14-11-15-26-60)93(127)111(8)81(95(129)109(79)6)51-62-29-18-13-19-30-62/h11-21,25-32,36-43,53,58-59,70-81,84,99,114-116H,9-10,22-24,33-35,44-52,54-57H2,1-8H3,(H2,98,117)(H,100,119)(H,101,118)(H,102,121)(H,103,122)(H,104,124)(H,105,126)(H,106,125)(H,107,120)(H,108,123)/t70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,84-/m0/s1
• InChIKey: JFFOAIVQUCIHFR-BVKYZJDSSA-N
• XLogP: 3.30
• TPSA: 483.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.22
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide (CID 130415985) is (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)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,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide?

The InChIKey is JFFOAIVQUCIHFR-BVKYZJDSSA-N. The full InChI is InChI=1S/C97H124N16O18S/c1-9-10-33-79-96(130)113-45-24-35-78(113)91(125)106-75(55-114)89(123)108-84(59(4)5)97(131)110(7)80(50-61-27-16-12-17-28-61)92(126)105-74(49-64-38-42-67(116)43-39-64)94(128)112-44-23-22-34-77(112)90(124)104-72(52-65-53-99-69-32-21-20-31-68(65)69)88(122)103-71(47-63-36-40-66(115)41-37-63)87(121)102-70(46-58(2)3)86(120)107-76(85(119)100-54-82(98)117)56-132-57-83(118)101-73(48-60-25-14-11-15-26-60)93(127)111(8)81(95(129)109(79)6)51-62-29-18-13-19-30-62/h11-21,25-32,36-43,53,58-59,70-81,84,99,114-116H,9-10,22-24,33-35,44-52,54-57H2,1-8H3,(H2,98,117)(H,100,119)(H,101,118)(H,102,121)(H,103,122)(H,104,124)(H,105,126)(H,106,125)(H,107,120)(H,108,123)/t70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,84-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide?

(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide has a molecular weight of 1834.22 g/mol, XLogP of 3.30, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide is sourced from PubChem (CID 130415985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).