(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40N2O6 — CID 87244454

IUPAC(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc([C@@H]3C[C@@H]4OC4CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C
InChIInChI=1S/C28H40N2O6/c1-15-8-7-9-21-23(35-21)13-22(18-10-11-20-19(12-18)29-17(3)30(20)6)36-25(32)14-24(31)28(4,5)27(34)16(2)26(15)33/h10-12,15-16,21-24,26,31,33H,7-9,13-14H2,1-6H3/t15?,16-,21?,22+,23+,24+,26+/m1/s1
InChIKeyPIUCYHQFEORJGM-QJAKWUMISA-N
MW500.64 g/mol
LogP3.79
Rot. Bonds1

About (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87244454) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87244454
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc([C@@H]3C[C@@H]4OC4CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C
InChIInChI=1S/C28H40N2O6/c1-15-8-7-9-21-23(35-21)13-22(18-10-11-20-19(12-18)29-17(3)30(20)6)36-25(32)14-24(31)28(4,5)27(34)16(2)26(15)33/h10-12,15-16,21-24,26,31,33H,7-9,13-14H2,1-6H3/t15?,16-,21?,22+,23+,24+,26+/m1/s1
InChIKeyPIUCYHQFEORJGM-QJAKWUMISA-N
XLogP3.79
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87244454) is (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc([C@@H]3C[C@@H]4OC4CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C.
What is the InChIKey of (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is PIUCYHQFEORJGM-QJAKWUMISA-N. The full InChI is InChI=1S/C28H40N2O6/c1-15-8-7-9-21-23(35-21)13-22(18-10-11-20-19(12-18)29-17(3)30(20)6)36-25(32)14-24(31)28(4,5)27(34)16(2)26(15)33/h10-12,15-16,21-24,26,31,33H,7-9,13-14H2,1-6H3/t15?,16-,21?,22+,23+,24+,26+/m1/s1.
What are the key properties of (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 500.64 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).