(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione

C21H24N2O6 — CID 10126720

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3c2ncn3C)C(=O)O[C@H]1C
InChIInChI=1S/C21H24N2O6/c1-11-7-8-16(25)20(27)15(24)6-4-5-13-18(21(28)29-12(11)2)17(26)9-14-19(13)22-10-23(14)3/h4-5,7-12,15,20,24,26-27H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,20+/m1/s1
InChIKeyMUNVTEPUQYCYQU-NJZSEKELSA-N
MW400.43 g/mol
LogP1.72
Rot. Bonds

About (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione (PubChem CID 10126720) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
PubChem CID10126720
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3c2ncn3C)C(=O)O[C@H]1C
InChIInChI=1S/C21H24N2O6/c1-11-7-8-16(25)20(27)15(24)6-4-5-13-18(21(28)29-12(11)2)17(26)9-14-19(13)22-10-23(14)3/h4-5,7-12,15,20,24,26-27H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,20+/m1/s1
InChIKeyMUNVTEPUQYCYQU-NJZSEKELSA-N
XLogP1.72
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione with MolForge

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
5-Substituted 1-Phenylbenzimidazole 41
CID 5328531
(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,17,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
CID 46887341
(4S,5R,6Z,9S,10S,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
CID 46887342
5-Substituted 1-Phenylbenzimidazole 40
CID 5328530
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 57624674
US10370339, Example 2-30
CID 124125990
2-[3-(5,6-dimethyl-1H-benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 2876570
6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 69135062
6-hydroxy-4-(3-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 69135064
Ethyl 1-(4-hydroxyphenyl)benzimidazole-5-carboxylate
CID 141486370
Methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 51353687

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione (CID 10126720) is (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3c2ncn3C)C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The InChIKey is MUNVTEPUQYCYQU-NJZSEKELSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-11-7-8-16(25)20(27)15(24)6-4-5-13-18(21(28)29-12(11)2)17(26)9-14-19(13)22-10-23(14)3/h4-5,7-12,15,20,24,26-27H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,20+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione has a molecular weight of 400.43 g/mol, XLogP of 1.72, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione is sourced from PubChem (CID 10126720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).