C129H133Cl3N14Na2O20S3 — CID 161335659
disodium;(3aS,4R,7aR)-4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1R,2S,6R)-2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;azanide;(1S,2S,6R)-2-azido-6-phenoxazin-10-ylcyclohexan-1-ol;4-methylbenzenesulfonyl chloride;10H-phenoxazine;(1R,2S,3R)-3-phenoxazin-10-ylcyclohexane-1,2-diol;(1S,2R,6R)-2-phenoxazin-10-yl-6-phenylmethoxycyclohexan-1-ol;(1S,2R,6S)-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptane;thionyl dichloride;azide (PubChem CID 161335659) has the molecular formula C129H133Cl3N14Na2O20S3 and a molecular weight of 2448.10 g/mol. Its IUPAC name is disodium;(3aS,4R,7aR)-4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1R,2S,6R)-2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;azanide;(1S,2S,6R)-2-azido-6-phenoxazin-10-ylcyclohexan-1-ol;4-methylbenzenesulfonyl chloride;10H-phenoxazine;(1R,2S,3R)-3-phenoxazin-10-ylcyclohexane-1,2-diol;(1S,2R,6R)-2-phenoxazin-10-yl-6-phenylmethoxycyclohexan-1-ol;(1S,2R,6S)-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptane;thionyl dichloride;azide.
| Compound Name | disodium;(3aS,4R,7aR)-4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1R,2S,6R)-2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;azanide;(1S,2S,6R)-2-azido-6-phenoxazin-10-ylcyclohexan-1-ol;4-methylbenzenesulfonyl chloride;10H-phenoxazine;(1R,2S,3R)-3-phenoxazin-10-ylcyclohexane-1,2-diol;(1S,2R,6R)-2-phenoxazin-10-yl-6-phenylmethoxycyclohexan-1-ol;(1S,2R,6S)-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptane;thionyl dichloride;azide |
|---|---|
| PubChem CID | 161335659 |
| Molecular Formula | C129H133Cl3N14Na2O20S3 |
| Molecular Weight | 2448.10 g/mol |
| Exact Mass | 2444.78 |
| IUPAC Name | disodium;(3aS,4R,7aR)-4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;(1R,2S,6R)-2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;azanide;(1S,2S,6R)-2-azido-6-phenoxazin-10-ylcyclohexan-1-ol;4-methylbenzenesulfonyl chloride;10H-phenoxazine;(1R,2S,3R)-3-phenoxazin-10-ylcyclohexane-1,2-diol;(1S,2R,6R)-2-phenoxazin-10-yl-6-phenylmethoxycyclohexan-1-ol;(1S,2R,6S)-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptane;thionyl dichloride;azide |
| SMILES | Cc1ccc(S(=O)(=O)Cl)cc1.N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O.O=S(Cl)Cl.O=S1O[C@H]2[C@H](N3c4ccccc4Oc4ccccc43)CCC[C@H]2O1.O[C@@H]1[C@H](O)CCC[C@H]1N1c2ccccc2Oc2ccccc21.O[C@H]1[C@H](N2c3ccccc3Oc3ccccc32)CCC[C@H]1OCc1ccccc1.[N-]=[N+]=N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O.[N-]=[N+]=[N-].[NH2-].[Na+].[Na+].c1ccc(CO[C@@H]2CCC[C@@H]3O[C@@H]32)cc1.c1ccc2c(c1)Nc1ccccc1O2 |
| InChI | InChI=1S/C25H25NO3.C18H18N4O2.C18H20N2O2.C18H17NO4S.C18H19NO3.C13H16O2.C12H9NO.C7H7ClO2S.Cl2OS.N3.H2N.2Na/c27-25-21(13-8-16-24(25)28-17-18-9-2-1-3-10-18)26-19-11-4-6-14-22(19)29-23-15-7-5-12-20(23)26;19-21-20-12-6-5-9-15(18(12)23)22-13-7-1-3-10-16(13)24-17-11-4-2-8-14(17)22;19-12-6-5-9-15(18(12)21)20-13-7-1-3-10-16(13)22-17-11-4-2-8-14(17)20;20-24-22-17-11-5-8-14(18(17)23-24)19-12-6-1-3-9-15(12)21-16-10-4-2-7-13(16)19;20-15-9-5-8-14(18(15)21)19-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)19;1-2-5-10(6-3-1)9-14-11-7-4-8-12-13(11)15-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3;1-3-2;;;/h1-7,9-12,14-15,21,24-25,27H,8,13,16-17H2;1-4,7-8,10-12,15,18,23H,5-6,9H2;1-4,7-8,10-12,15,18,21H,5-6,9,19H2;1-4,6-7,9-10,14,17-18H,5,8,11H2;1-4,6-7,10-11,14-15,18,20-21H,5,8-9H2;1-3,5-6,11-13H,4,7-9H2;1-8,13H;2-5H,1H3;;;1H2;;/q;;;;;;;;;2*-1;2*+1/t21-,24-,25+;2*12-,15+,18+;14-,17-,18+,24?;14-,15-,18+;11-,12+,13-;;;;;;;/m100111......./s1 |
| InChIKey | BJSZCOBRQTWRRY-CYDXCLQFSA-N |
| XLogP | 24.79 |
| TPSA | 469.47 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2448.10 |
| LogP ≤ 5 | 24.79 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|