(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

C22H26N2O6 — CID 46887341

IUPAC(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
SMILESCc1nc2c3c(c(O)cc2n1C)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3
InChIInChI=1S/C22H26N2O6/c1-11-8-9-17(26)21(28)16(25)7-5-6-14-19(22(29)30-12(11)2)18(27)10-15-20(14)23-13(3)24(15)4/h5-6,8-12,16,21,25,27-28H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,16+,21+/m1/s1
InChIKeyPMLCSVJQDJQDQA-XTMHZFSDSA-N
MW414.46 g/mol
LogP2.03
Rot. Bonds

About (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

(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 (PubChem CID 46887341) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46887341
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(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
SMILESCc1nc2c3c(c(O)cc2n1C)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3
InChIInChI=1S/C22H26N2O6/c1-11-8-9-17(26)21(28)16(25)7-5-6-14-19(22(29)30-12(11)2)18(27)10-15-20(14)23-13(3)24(15)4/h5-6,8-12,16,21,25,27-28H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,16+,21+/m1/s1
InChIKeyPMLCSVJQDJQDQA-XTMHZFSDSA-N
XLogP2.03
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
US10370339, Example 2-29
CID 124126028
Ethyl 3-(4-formyl-5-hydroxy-1-methylbenzimidazol-2-yl)propanoate
CID 89542115
2-(9-Ethyl-9H-carbazol-3-yl)-6-methoxy-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202486
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
1-Butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 145226520
1-[(3R)-hexan-3-yl]-6-propan-2-yloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 145226584

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c3c(c(O)cc2n1C)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3.
What is the InChIKey of (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?
The InChIKey is PMLCSVJQDJQDQA-XTMHZFSDSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-11-8-9-17(26)21(28)16(25)7-5-6-14-19(22(29)30-12(11)2)18(27)10-15-20(14)23-13(3)24(15)4/h5-6,8-12,16,21,25,27-28H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,16+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.46 g/mol, XLogP of 2.03, 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-4,5,17,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione is sourced from PubChem (CID 46887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).