(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid

C41H72N2O6Si2 — CID 59550931

IUPAC(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESCc1nc2cc([C@H](O)C[C@@H]3C[C@@H]3CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)ccc2n1C
InChIInChI=1S/C41H72N2O6Si2/c1-26(18-17-19-29-22-31(29)24-34(44)30-20-21-33-32(23-30)42-28(3)43(33)12)37(49-51(15,16)40(7,8)9)27(2)38(47)41(10,11)35(25-36(45)46)48-50(13,14)39(4,5)6/h20-21,23,26-27,29,31,34-35,37,44H,17-19,22,24-25H2,1-16H3,(H,45,46)/t26-,27+,29-,31-,34+,35-,37-/m0/s1
InChIKeyLDGOHXBJSXPKDG-XWLNYEMOSA-N
MW745.21 g/mol
LogP10.23
Rot. Bonds18

About (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid (PubChem CID 59550931) has the molecular formula C41H72N2O6Si2 and a molecular weight of 745.21 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid
PubChem CID59550931
Molecular FormulaC41H72N2O6Si2
Molecular Weight745.21 g/mol
Exact Mass744.49
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESCc1nc2cc([C@H](O)C[C@@H]3C[C@@H]3CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)ccc2n1C
InChIInChI=1S/C41H72N2O6Si2/c1-26(18-17-19-29-22-31(29)24-34(44)30-20-21-33-32(23-30)42-28(3)43(33)12)37(49-51(15,16)40(7,8)9)27(2)38(47)41(10,11)35(25-36(45)46)48-50(13,14)39(4,5)6/h20-21,23,26-27,29,31,34-35,37,44H,17-19,22,24-25H2,1-16H3,(H,45,46)/t26-,27+,29-,31-,34+,35-,37-/m0/s1
InChIKeyLDGOHXBJSXPKDG-XWLNYEMOSA-N
XLogP10.23
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.21
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid (CID 59550931) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid is Cc1nc2cc([C@H](O)C[C@@H]3C[C@@H]3CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)ccc2n1C.
What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The InChIKey is LDGOHXBJSXPKDG-XWLNYEMOSA-N. The full InChI is InChI=1S/C41H72N2O6Si2/c1-26(18-17-19-29-22-31(29)24-34(44)30-20-21-33-32(23-30)42-28(3)43(33)12)37(49-51(15,16)40(7,8)9)27(2)38(47)41(10,11)35(25-36(45)46)48-50(13,14)39(4,5)6/h20-21,23,26-27,29,31,34-35,37,44H,17-19,22,24-25H2,1-16H3,(H,45,46)/t26-,27+,29-,31-,34+,35-,37-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid has a molecular weight of 745.21 g/mol, XLogP of 10.23, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid is sourced from PubChem (CID 59550931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).