CW1
Summary
| Name: | Cotylenin A |
| Formula: | C34 H52 O12 |
| Formal charge: | 0 |
| Formula weight: | 652.769 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(1-methylethyl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-9-yl]ethyl formate (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4COC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O |
| SMILES | CACTVS | 3.341 | COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)CCOC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O |
| InChI | InChI | 1.03 | InChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1 |
| InChIKey | InChI | 1.03 | CNGPQGIMXIOGEW-PHTTWUKLSA-N |
