(3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone

C48H65N9O8 — CID 102105931

About (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone

(3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone (PubChem CID 102105931) has the molecular formula C48H65N9O8 and a molecular weight of 896.10 g/mol. Its IUPAC name is (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone
• PubChem CID: 102105931
• Molecular Formula: C48H65N9O8
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.50
• IUPAC Name: (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C48H65N9O8/c1-5-33-46(63)55-21-11-18-37(55)43(60)52-36(26-31-27-49-34-17-10-9-16-32(31)34)48(65)56-22-12-19-38(56)42(59)51-35(25-30-14-7-6-8-15-30)47(64)57-23-13-20-39(57)44(61)54-40(24-28(2)3)53-41(29(4)58)45(62)50-33/h6-10,14-17,27-29,33,35-41,49,53,58H,5,11-13,18-26H2,1-4H3,(H,50,62)(H,51,59)(H,52,60)(H,54,61)/t29-,33+,35+,36+,37+,38+,39+,40+,41+/m1/s1
• InChIKey: FUADPFLFCZPNSO-ZUAJNHLASA-N
• XLogP: 1.63
• TPSA: 225.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone?

The IUPAC name of (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone (CID 102105931) is (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone.

What is the SMILES notation for (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone?

The canonical SMILES for (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone is CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone?

The InChIKey is FUADPFLFCZPNSO-ZUAJNHLASA-N. The full InChI is InChI=1S/C48H65N9O8/c1-5-33-46(63)55-21-11-18-37(55)43(60)52-36(26-31-27-49-34-17-10-9-16-32(31)34)48(65)56-22-12-19-38(56)42(59)51-35(25-30-14-7-6-8-15-30)47(64)57-23-13-20-39(57)44(61)54-40(24-28(2)3)53-41(29(4)58)45(62)50-33/h6-10,14-17,27-29,33,35-41,49,53,58H,5,11-13,18-26H2,1-4H3,(H,50,62)(H,51,59)(H,52,60)(H,54,61)/t29-,33+,35+,36+,37+,38+,39+,40+,41+/m1/s1.

What are the key properties of (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone?

(3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone has a molecular weight of 896.10 g/mol, XLogP of 1.63, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone is sourced from PubChem (CID 102105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).