(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

C44H49N7O8 — CID 11136545

IUPAC(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C44H49N7O8/c1-28(52)39-44(59)50-36(25-32-20-12-5-13-21-32)43(58)49-34(23-30-16-8-3-9-17-30)40(55)45-26-37(53)47-35(24-31-18-10-4-11-19-31)42(57)48-33(22-29-14-6-2-7-15-29)41(56)46-27-38(54)51-39/h2-21,28,33-36,39,52H,22-27H2,1H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,58)(H,50,59)(H,51,54)/t28-,33+,34+,35+,36+,39+/m1/s1
InChIKeyFQIWHGYDQMBKQO-GFHLGOHOSA-N
MW803.92 g/mol
LogP0.01
Rot. Bonds9

About (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 11136545) has the molecular formula C44H49N7O8 and a molecular weight of 803.92 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID11136545
Molecular FormulaC44H49N7O8
Molecular Weight803.92 g/mol
Exact Mass803.36
IUPAC Name(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C44H49N7O8/c1-28(52)39-44(59)50-36(25-32-20-12-5-13-21-32)43(58)49-34(23-30-16-8-3-9-17-30)40(55)45-26-37(53)47-35(24-31-18-10-4-11-19-31)42(57)48-33(22-29-14-6-2-7-15-29)41(56)46-27-38(54)51-39/h2-21,28,33-36,39,52H,22-27H2,1H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,58)(H,50,59)(H,51,54)/t28-,33+,34+,35+,36+,39+/m1/s1
InChIKeyFQIWHGYDQMBKQO-GFHLGOHOSA-N
XLogP0.01
TPSA223.93 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 50.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 11136545) is (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is FQIWHGYDQMBKQO-GFHLGOHOSA-N. The full InChI is InChI=1S/C44H49N7O8/c1-28(52)39-44(59)50-36(25-32-20-12-5-13-21-32)43(58)49-34(23-30-16-8-3-9-17-30)40(55)45-26-37(53)47-35(24-31-18-10-4-11-19-31)42(57)48-33(22-29-14-6-2-7-15-29)41(56)46-27-38(54)51-39/h2-21,28,33-36,39,52H,22-27H2,1H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,58)(H,50,59)(H,51,54)/t28-,33+,34+,35+,36+,39+/m1/s1.
What are the key properties of (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 803.92 g/mol, XLogP of 0.01, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 11136545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).