2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

C61H73N11O13 — CID 176706840

About 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (PubChem CID 176706840) has the molecular formula C61H73N11O13 and a molecular weight of 1168.32 g/mol. Its IUPAC name is 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• PubChem CID: 176706840
• Molecular Formula: C61H73N11O13
• Molecular Weight: 1168.32 g/mol
• Exact Mass: 1167.54
• IUPAC Name: 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• SMILES: CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CN(Cc2ccccc2)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C61H73N11O13/c1-3-4-7-21-45-57(81)68-47(30-41-32-62-44-20-13-12-19-43(41)44)56(80)65-35-54(77)71(36-40-17-10-6-11-18-40)37-52(75)66-48(31-55(78)79)61(85)72-27-14-22-49(72)59(83)64-33-51(74)63-34-53(76)70(2)50(29-38-15-8-5-9-16-38)60(84)69-46(58(82)67-45)28-39-23-25-42(73)26-24-39/h5-6,8-13,15-20,23-26,32,45-50,62,73H,3-4,7,14,21-22,27-31,33-37H2,1-2H3,(H,63,74)(H,64,83)(H,65,80)(H,66,75)(H,67,82)(H,68,81)(H,69,84)(H,78,79)/t45-,46-,47-,48-,49+,50-/m0/s1
• InChIKey: LZQLRDXSXZQQCO-DQSPCNKZSA-N
• XLogP: 1.10
• TPSA: 337.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.32
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (CID 176706840) is 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CN(Cc2ccccc2)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The InChIKey is LZQLRDXSXZQQCO-DQSPCNKZSA-N. The full InChI is InChI=1S/C61H73N11O13/c1-3-4-7-21-45-57(81)68-47(30-41-32-62-44-20-13-12-19-43(41)44)56(80)65-35-54(77)71(36-40-17-10-6-11-18-40)37-52(75)66-48(31-55(78)79)61(85)72-27-14-22-49(72)59(83)64-33-51(74)63-34-53(76)70(2)50(29-38-15-8-5-9-16-38)60(84)69-46(58(82)67-45)28-39-23-25-42(73)26-24-39/h5-6,8-13,15-20,23-26,32,45-50,62,73H,3-4,7,14,21-22,27-31,33-37H2,1-2H3,(H,63,74)(H,64,83)(H,65,80)(H,66,75)(H,67,82)(H,68,81)(H,69,84)(H,78,79)/t45-,46-,47-,48-,49+,50-/m0/s1.

What are the key properties of 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid has a molecular weight of 1168.32 g/mol, XLogP of 1.10, 14 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is sourced from PubChem (CID 176706840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).