6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione

C36H58N2O11 — CID 163170430

IUPAC6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
SMILESCC(C)CC1C(=O)OC(C(C)CCCCC(C)OC2OC(CO)C(O)C(O)C2O)CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C36H58N2O11/c1-20(2)16-26-35(46)48-28(21(3)12-10-11-13-22(4)47-36-32(43)31(42)30(41)29(19-39)49-36)18-27(40)23(5)33(44)37-25(34(45)38(26)6)17-24-14-8-7-9-15-24/h7-9,14-15,20-23,25-32,36,39-43H,10-13,16-19H2,1-6H3,(H,37,44)
InChIKeyVDQDKIJMODEVDF-UHFFFAOYSA-N
MW694.86 g/mol
LogP1.30
Rot. Bonds13

About 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione

6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione (PubChem CID 163170430) has the molecular formula C36H58N2O11 and a molecular weight of 694.86 g/mol. Its IUPAC name is 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione.

Molecular Properties

Compound Name6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
PubChem CID163170430
Molecular FormulaC36H58N2O11
Molecular Weight694.86 g/mol
Exact Mass694.40
IUPAC Name6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
SMILESCC(C)CC1C(=O)OC(C(C)CCCCC(C)OC2OC(CO)C(O)C(O)C2O)CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C36H58N2O11/c1-20(2)16-26-35(46)48-28(21(3)12-10-11-13-22(4)47-36-32(43)31(42)30(41)29(19-39)49-36)18-27(40)23(5)33(44)37-25(34(45)38(26)6)17-24-14-8-7-9-15-24/h7-9,14-15,20-23,25-32,36,39-43H,10-13,16-19H2,1-6H3,(H,37,44)
InChIKeyVDQDKIJMODEVDF-UHFFFAOYSA-N
XLogP1.30
TPSA195.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione with MolForge

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Related Compounds

6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
CID 163135002
3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 74333798
6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
CID 163013675
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
CID 162980197
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 126498875
(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 22297867
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?
The IUPAC name of 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione (CID 163170430) is 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione.
What is the SMILES notation for 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?
The canonical SMILES for 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione is CC(C)CC1C(=O)OC(C(C)CCCCC(C)OC2OC(CO)C(O)C(O)C2O)CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N1C.
What is the InChIKey of 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?
The InChIKey is VDQDKIJMODEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O11/c1-20(2)16-26-35(46)48-28(21(3)12-10-11-13-22(4)47-36-32(43)31(42)30(41)29(19-39)49-36)18-27(40)23(5)33(44)37-25(34(45)38(26)6)17-24-14-8-7-9-15-24/h7-9,14-15,20-23,25-32,36,39-43H,10-13,16-19H2,1-6H3,(H,37,44).
What are the key properties of 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?
6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione has a molecular weight of 694.86 g/mol, XLogP of 1.30, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione is sourced from PubChem (CID 163170430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).