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

C48H63N3O9 — CID 11061829

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C48H63N3O9/c1-10-31(4)40-43(52)49(7)38(29-35-24-18-14-19-25-35)47(56)59-42(33(6)12-3)45(54)51(9)39(30-36-26-20-15-21-27-36)48(57)60-41(32(5)11-2)44(53)50(8)37(46(55)58-40)28-34-22-16-13-17-23-34/h13-27,31-33,37-42H,10-12,28-30H2,1-9H3/t31-,32-,33-,37+,38+,39+,40-,41-,42-/m1/s1
InChIKeySUYIKDSCLNTKHW-FEINXOJGSA-N
MW826.04 g/mol
LogP6.08
Rot. Bonds12

About (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 11061829) has the molecular formula C48H63N3O9 and a molecular weight of 826.04 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID11061829
Molecular FormulaC48H63N3O9
Molecular Weight826.04 g/mol
Exact Mass825.46
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C48H63N3O9/c1-10-31(4)40-43(52)49(7)38(29-35-24-18-14-19-25-35)47(56)59-42(33(6)12-3)45(54)51(9)39(30-36-26-20-15-21-27-36)48(57)60-41(32(5)11-2)44(53)50(8)37(46(55)58-40)28-34-22-16-13-17-23-34/h13-27,31-33,37-42H,10-12,28-30H2,1-9H3/t31-,32-,33-,37+,38+,39+,40-,41-,42-/m1/s1
InChIKeySUYIKDSCLNTKHW-FEINXOJGSA-N
XLogP6.08
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 56.08
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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

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3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 11061829) is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is SUYIKDSCLNTKHW-FEINXOJGSA-N. The full InChI is InChI=1S/C48H63N3O9/c1-10-31(4)40-43(52)49(7)38(29-35-24-18-14-19-25-35)47(56)59-42(33(6)12-3)45(54)51(9)39(30-36-26-20-15-21-27-36)48(57)60-41(32(5)11-2)44(53)50(8)37(46(55)58-40)28-34-22-16-13-17-23-34/h13-27,31-33,37-42H,10-12,28-30H2,1-9H3/t31-,32-,33-,37+,38+,39+,40-,41-,42-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 826.04 g/mol, XLogP of 6.08, 12 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-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11061829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).