(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C47H51N7O7 — CID 70682893

IUPAC(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESC[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C47H51N7O7/c1-29(55)41-46(60)52-39(26-32-18-9-4-10-19-32)47(61)54-23-13-22-40(54)45(59)51-36(24-30-14-5-2-6-15-30)42(56)50-38(27-33-28-48-35-21-12-11-20-34(33)35)43(57)49-37(44(58)53-41)25-31-16-7-3-8-17-31/h2-12,14-21,28-29,36-41,48,55H,13,22-27H2,1H3,(H,49,57)(H,50,56)(H,51,59)(H,52,60)(H,53,58)/t29-,36+,37-,38+,39-,40-,41-/m0/s1
InChIKeyWDSJGLRGQYNOEF-PKUDWBDQSA-N
MW825.97 g/mol
LogP2.25
Rot. Bonds9

About (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 70682893) has the molecular formula C47H51N7O7 and a molecular weight of 825.97 g/mol. Its IUPAC name is (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID70682893
Molecular FormulaC47H51N7O7
Molecular Weight825.97 g/mol
Exact Mass825.38
IUPAC Name(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESC[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C47H51N7O7/c1-29(55)41-46(60)52-39(26-32-18-9-4-10-19-32)47(61)54-23-13-22-40(54)45(59)51-36(24-30-14-5-2-6-15-30)42(56)50-38(27-33-28-48-35-21-12-11-20-34(33)35)43(57)49-37(44(58)53-41)25-31-16-7-3-8-17-31/h2-12,14-21,28-29,36-41,48,55H,13,22-27H2,1H3,(H,49,57)(H,50,56)(H,51,59)(H,52,60)(H,53,58)/t29-,36+,37-,38+,39-,40-,41-/m0/s1
InChIKeyWDSJGLRGQYNOEF-PKUDWBDQSA-N
XLogP2.25
TPSA201.83 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.97
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 70682893) is (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is WDSJGLRGQYNOEF-PKUDWBDQSA-N. The full InChI is InChI=1S/C47H51N7O7/c1-29(55)41-46(60)52-39(26-32-18-9-4-10-19-32)47(61)54-23-13-22-40(54)45(59)51-36(24-30-14-5-2-6-15-30)42(56)50-38(27-33-28-48-35-21-12-11-20-34(33)35)43(57)49-37(44(58)53-41)25-31-16-7-3-8-17-31/h2-12,14-21,28-29,36-41,48,55H,13,22-27H2,1H3,(H,49,57)(H,50,56)(H,51,59)(H,52,60)(H,53,58)/t29-,36+,37-,38+,39-,40-,41-/m0/s1.
What are the key properties of (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 825.97 g/mol, XLogP of 2.25, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15R,18S)-3,9,15-tribenzyl-6-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 70682893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).