NV4
Summary
| Name: | (5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one |
| Formula: | C24 H23 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 497.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one |
| OpenEye OEToolkits | 2.0.4 | (5~{R},5~{a}~{S},8~{a}~{R},9~{R})-5-(4~{H}-1,2,4-triazol-3-ylsulfanyl)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6 |
| InChI | InChI | 1.03 | InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | WBKYKDGMCNMECE-QXHRYPSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](Sc4[nH]cnn4)c5cc6OCOc6cc25 |
| SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4[nH]cnn4)c5cc6OCOc6cc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@H]5[C@@H]2C(=O)OC5)Sc6[nH]cnn6)OCO4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Sc6[nH]cnn6)OCO4 |
