(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone

C51H64N8O8 — CID 25058996

IUPAC(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyNTDOASLXLMRACR-JJNNLWIXSA-N
MW917.12 g/mol
LogP2.19
Rot. Bonds8

About (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone

(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone (PubChem CID 25058996) has the molecular formula C51H64N8O8 and a molecular weight of 917.12 g/mol. Its IUPAC name is (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone.

Molecular Properties

Compound Name(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
PubChem CID25058996
Molecular FormulaC51H64N8O8
Molecular Weight917.12 g/mol
Exact Mass916.48
IUPAC Name(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyNTDOASLXLMRACR-JJNNLWIXSA-N
XLogP2.19
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500917.12
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone?
The IUPAC name of (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone (CID 25058996) is (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone.
What is the SMILES notation for (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone?
The canonical SMILES for (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone?
The InChIKey is NTDOASLXLMRACR-JJNNLWIXSA-N. The full InChI is InChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone?
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone has a molecular weight of 917.12 g/mol, XLogP of 2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone is sourced from PubChem (CID 25058996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).