(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C44H55N3O9 — CID 23643017

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H55N3O9/c1-9-36-39(48)45(6)34(26-31-21-15-11-16-22-31)43(52)55-38(29(4)5)41(50)47(8)35(27-32-23-17-12-18-24-32)44(53)56-37(28(2)3)40(49)46(7)33(42(51)54-36)25-30-19-13-10-14-20-30/h10-24,28-29,33-38H,9,25-27H2,1-8H3/t33-,34-,35-,36+,37+,38+/m0/s1
InChIKeyYJRWEGKODHPDNW-YAQJXRFXSA-N
MW769.94 g/mol
LogP4.67
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 23643017) has the molecular formula C44H55N3O9 and a molecular weight of 769.94 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID23643017
Molecular FormulaC44H55N3O9
Molecular Weight769.94 g/mol
Exact Mass769.39
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H55N3O9/c1-9-36-39(48)45(6)34(26-31-21-15-11-16-22-31)43(52)55-38(29(4)5)41(50)47(8)35(27-32-23-17-12-18-24-32)44(53)56-37(28(2)3)40(49)46(7)33(42(51)54-36)25-30-19-13-10-14-20-30/h10-24,28-29,33-38H,9,25-27H2,1-8H3/t33-,34-,35-,36+,37+,38+/m0/s1
InChIKeyYJRWEGKODHPDNW-YAQJXRFXSA-N
XLogP4.67
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 23643017) is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is YJRWEGKODHPDNW-YAQJXRFXSA-N. The full InChI is InChI=1S/C44H55N3O9/c1-9-36-39(48)45(6)34(26-31-21-15-11-16-22-31)43(52)55-38(29(4)5)41(50)47(8)35(27-32-23-17-12-18-24-32)44(53)56-37(28(2)3)40(49)46(7)33(42(51)54-36)25-30-19-13-10-14-20-30/h10-24,28-29,33-38H,9,25-27H2,1-8H3/t33-,34-,35-,36+,37+,38+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 769.94 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-ethyl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 23643017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).