VX9
Summary
| Name: | 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid |
| Formula: | C31 H56 O4 |
| Formal charge: | 0 |
| Formula weight: | 492.774 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H56O4/c1-7-23(4)28(24(5)11-8-10-22(2)3)13-9-12-25-14-15-26-20-27(18-19-31(26,6)21-25)35-30(34)17-16-29(32)33/h22-28H,7-21H2,1-6H3,(H,32,33)/t23-,24+,25-,26-,27-,28-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | CAWMEKGHGQMGSF-ZGQNKYPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](CCC[C@H]1CC[C@H]2C[C@H](CC[C@]2(C)C1)OC(=O)CCC(O)=O)[C@H](C)CCCC(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](CCC[CH]1CC[CH]2C[CH](CC[C]2(C)C1)OC(=O)CCC(O)=O)[CH](C)CCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H](CCC[C@H]1CC[C@H]2C[C@H](CC[C@@]2(C1)C)OC(=O)CCC(=O)O)[C@H](C)CCCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(CCCC1CCC2CC(CCC2(C1)C)OC(=O)CCC(=O)O)C(C)CCCC(C)C |
