[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate

C32H38N2O6 — CID 10325163

IUPAC[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate
SMILESCC(=O)Oc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2
InChIInChI=1S/C32H38N2O6/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-34-27-18-25(39-23(5)35)19-28(37)31(27)33-30-26(32(34)38)14-9-15-29(30)40-24(6)36/h9-10,12,14-16,18-19,33,37H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeyBNJZHADOHLEWCS-PMPJFHHKSA-N
MW546.66 g/mol
LogP7.37
Rot. Bonds10

About [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate

[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate (PubChem CID 10325163) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate
PubChem CID10325163
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate
SMILESCC(=O)Oc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2
InChIInChI=1S/C32H38N2O6/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-34-27-18-25(39-23(5)35)19-28(37)31(27)33-30-26(32(34)38)14-9-15-29(30)40-24(6)36/h9-10,12,14-16,18-19,33,37H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeyBNJZHADOHLEWCS-PMPJFHHKSA-N
XLogP7.37
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate?
The IUPAC name of [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate (CID 10325163) is [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate is CC(=O)Oc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2.
What is the InChIKey of [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate?
The InChIKey is BNJZHADOHLEWCS-PMPJFHHKSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-34-27-18-25(39-23(5)35)19-28(37)31(27)33-30-26(32(34)38)14-9-15-29(30)40-24(6)36/h9-10,12,14-16,18-19,33,37H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+.
What are the key properties of [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate?
[3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate has a molecular weight of 546.66 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate is sourced from PubChem (CID 10325163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).