L4B
Summary
| Name: | (4~{a}~{R},4~{b}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S},13~{a}~{R})-1,1,4~{a},6~{a},11~{b}-pentamethyl-9,10-bis(oxidanyl)- 3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{H}-indeno[2,1-a]phenanthrene-7-carboxylic acid |
| Synonyms: | merosterolic acid A |
| Formula: | C27 H38 O4 |
| Formal charge: | 0 |
| Formula weight: | 426.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{R},4~{b}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S},13~{a}~{R})-1,1,4~{a},6~{a},11~{b}-pentamethyl-9,10-bis(oxidanyl)-3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{H}-indeno[2,1-a]phenanthrene-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H38O4/c1-24(2)9-6-10-25(3)18(24)7-11-26(4)19(25)8-12-27(5)20(26)14-15-21(27)16(23(30)31)13-17(28)22(15)29/h13,18-20,28-29H,6-12,14H2,1-5H3,(H,30,31)/t18-,19+,20-,25-,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | VSODJBVPHOOTEU-OBYLJCASSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]4(C)[C@@H]3Cc5c(O)c(O)cc(C(O)=O)c45 |
| SMILES | CACTVS | 3.385 | CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)[CH]2CC[C]4(C)[CH]3Cc5c(O)c(O)cc(C(O)=O)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12CC[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3([C@H]1Cc5c2c(cc(c5O)O)C(=O)O)C)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC2(C1CCC3(C2CCC4(C3Cc5c4c(cc(c5O)O)C(=O)O)C)C)C)C |
