(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone

C51H69N9O9 — CID 57335467

IUPAC(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H69N9O9/c1-6-30(4)42-50(68)59-23-13-20-40(59)47(65)54-37(27-33-28-52-35-18-11-10-17-34(33)35)44(62)55-38(26-32-15-8-7-9-16-32)49(67)58-22-12-19-39(58)46(64)53-36(25-29(2)3)45(63)57-43(31(5)61)51(69)60-24-14-21-41(60)48(66)56-42/h7-11,15-18,28-31,36-43,52,61H,6,12-14,19-27H2,1-5H3,(H,53,64)(H,54,65)(H,55,62)(H,56,66)(H,57,63)/t30-,31+,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyLTXGFESBNCWVHG-BDMJUSPCSA-N
MW952.17 g/mol
LogP1.84
Rot. Bonds9

About (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone

(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone (PubChem CID 57335467) has the molecular formula C51H69N9O9 and a molecular weight of 952.17 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
PubChem CID57335467
Molecular FormulaC51H69N9O9
Molecular Weight952.17 g/mol
Exact Mass951.52
IUPAC Name(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H69N9O9/c1-6-30(4)42-50(68)59-23-13-20-40(59)47(65)54-37(27-33-28-52-35-18-11-10-17-34(33)35)44(62)55-38(26-32-15-8-7-9-16-32)49(67)58-22-12-19-39(58)46(64)53-36(25-29(2)3)45(63)57-43(31(5)61)51(69)60-24-14-21-41(60)48(66)56-42/h7-11,15-18,28-31,36-43,52,61H,6,12-14,19-27H2,1-5H3,(H,53,64)(H,54,65)(H,55,62)(H,56,66)(H,57,63)/t30-,31+,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyLTXGFESBNCWVHG-BDMJUSPCSA-N
XLogP1.84
TPSA242.45 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.17
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The IUPAC name of (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone (CID 57335467) is (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone.
What is the SMILES notation for (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The canonical SMILES for (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The InChIKey is LTXGFESBNCWVHG-BDMJUSPCSA-N. The full InChI is InChI=1S/C51H69N9O9/c1-6-30(4)42-50(68)59-23-13-20-40(59)47(65)54-37(27-33-28-52-35-18-11-10-17-34(33)35)44(62)55-38(26-32-15-8-7-9-16-32)49(67)58-22-12-19-39(58)46(64)53-36(25-29(2)3)45(63)57-43(31(5)61)51(69)60-24-14-21-41(60)48(66)56-42/h7-11,15-18,28-31,36-43,52,61H,6,12-14,19-27H2,1-5H3,(H,53,64)(H,54,65)(H,55,62)(H,56,66)(H,57,63)/t30-,31+,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
(3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone has a molecular weight of 952.17 g/mol, XLogP of 1.84, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,24S,27S,30S)-24-benzyl-3-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone is sourced from PubChem (CID 57335467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).