(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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

C46H59N3O9 — CID 3007985

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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
SMILESCCC(C)[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/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31?,35-,36-,37-,38+,39+,40+/m0/s1
InChIKeyJQUGYVKOYKGIRB-LAFVCPLGSA-N
MW797.99 g/mol
LogP5.30
Rot. Bonds10

About (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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-butan-2-yl-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 3007985) has the molecular formula C46H59N3O9 and a molecular weight of 797.99 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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-butan-2-yl-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 CID3007985
Molecular FormulaC46H59N3O9
Molecular Weight797.99 g/mol
Exact Mass797.43
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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
SMILESCCC(C)[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/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31?,35-,36-,37-,38+,39+,40+/m0/s1
InChIKeyJQUGYVKOYKGIRB-LAFVCPLGSA-N
XLogP5.30
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.99
LogP ≤ 55.30
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-butan-2-yl-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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Related Compounds

Beauvericin
CID 3007984
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclo-tetracosane-2,5,8,11,14,17,20,23-octaone
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[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
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1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9871036
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9891805
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-phenethyl-3-phenyl-propyl ester
CID 15380471
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
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
CID 105014
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
CID 155517896
[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2R)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
CID 155561992
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 15380466

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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-butan-2-yl-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 3007985) is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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-butan-2-yl-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-butan-2-yl-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 CCC(C)[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-butan-2-yl-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 JQUGYVKOYKGIRB-LAFVCPLGSA-N. The full InChI is InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31?,35-,36-,37-,38+,39+,40+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-butan-2-yl-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-butan-2-yl-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 797.99 g/mol, XLogP of 5.30, 10 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-butan-2-yl-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 3007985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).