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

C34H42N2O5 — CID 91486836

IUPAC[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)N(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1cccc(C)c1N2C
InChIInChI=1S/C34H42N2O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-36-30-20-28(40-26(6)37)21-31(41-27(7)38)33(30)35(8)32-25(5)16-11-17-29(32)34(36)39/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3
InChIKeyRWDAPIMCZHEWPM-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.99
Rot. Bonds10

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

[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate (PubChem CID 91486836) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate
PubChem CID91486836
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)N(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1cccc(C)c1N2C
InChIInChI=1S/C34H42N2O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-36-30-20-28(40-26(6)37)21-31(41-27(7)38)33(30)35(8)32-25(5)16-11-17-29(32)34(36)39/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3
InChIKeyRWDAPIMCZHEWPM-UHFFFAOYSA-N
XLogP7.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] acetate
CID 9985827
1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10255571
1,3,10-trimethoxy-5-(3,7,11-trimethyldodecyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 46232216
3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10028550
[1,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
CID 10029124
1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10073708
3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10096538
[1-acetyloxy-10-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
CID 10325162
[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
1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10345475
[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate
CID 10346020
[11-acetyl-1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
CID 10349068

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate?
The IUPAC name of [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate (CID 91486836) is [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(c1)N(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1cccc(C)c1N2C.
What is the InChIKey of [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate?
The InChIKey is RWDAPIMCZHEWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-36-30-20-28(40-26(6)37)21-31(41-27(7)38)33(30)35(8)32-25(5)16-11-17-29(32)34(36)39/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3.
What are the key properties of [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate?
[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate has a molecular weight of 558.72 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate is sourced from PubChem (CID 91486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).