(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

C29H42N2O5 — CID 134864262

IUPAC(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc([C@@H]3CC4CC4CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2n1C
InChIInChI=1S/C29H42N2O5/c1-16-8-7-9-19-12-21(19)14-24(20-10-11-23-22(13-20)30-18(3)31(23)6)36-26(33)15-25(32)29(4,5)28(35)17(2)27(16)34/h10-11,13,16-17,19,21,24-25,27,32,34H,7-9,12,14-15H2,1-6H3/t16?,17?,19?,21?,24-,25?,27-/m0/s1
InChIKeyBNEVSCPIBMLZGL-HGOCAYLWSA-N
MW498.66 g/mol
LogP4.66
Rot. Bonds1

About (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 134864262) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID134864262
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc([C@@H]3CC4CC4CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2n1C
InChIInChI=1S/C29H42N2O5/c1-16-8-7-9-19-12-21(19)14-24(20-10-11-23-22(13-20)30-18(3)31(23)6)36-26(33)15-25(32)29(4,5)28(35)17(2)27(16)34/h10-11,13,16-17,19,21,24-25,27,32,34H,7-9,12,14-15H2,1-6H3/t16?,17?,19?,21?,24-,25?,27-/m0/s1
InChIKeyBNEVSCPIBMLZGL-HGOCAYLWSA-N
XLogP4.66
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,7S,10R,11S,12S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326408
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methylbenzimidazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326447
(4S,7R,8S,9S,13Z,16S)-16-(1,2-dimethylbenzimidazol-5-yl)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326678
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methylbenzimidazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326430
2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate
CID 69380989
(1S,3S,7S,10R,11S,12S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-bis[[1-fluorobutyl(dimethyl)silyl]oxy]-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 69526685
3-[2-(2,2-Dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-3-hydroxypropanal
CID 89046549
2-Cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one
CID 139518442
8-[1-Cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 152785222
methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate
CID 134864198
(1S,3S,11S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 134864199
(4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134864200

Frequently Asked Questions

What is the IUPAC name of (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 134864262) is (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc([C@@H]3CC4CC4CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2n1C.
What is the InChIKey of (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is BNEVSCPIBMLZGL-HGOCAYLWSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-16-8-7-9-19-12-21(19)14-24(20-10-11-23-22(13-20)30-18(3)31(23)6)36-26(33)15-25(32)29(4,5)28(35)17(2)27(16)34/h10-11,13,16-17,19,21,24-25,27,32,34H,7-9,12,14-15H2,1-6H3/t16?,17?,19?,21?,24-,25?,27-/m0/s1.
What are the key properties of (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 498.66 g/mol, XLogP of 4.66, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 134864262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).