[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10-diacetyloxy-2-(2-acetyloxypropan-2-yl)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-7-yl] benzoate
PubChem CID: 11204417
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10-diacetyloxy-2-(2-acetyloxypropan-2-yl)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C33H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVFZABXNZKIKMA-KNIUGVHDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.293 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.829 |
| Compound Name | [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10-diacetyloxy-2-(2-acetyloxypropan-2-yl)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6803260666666686 |
| Inchi | InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-19(4)36)24(16)25(44-29(39)20-11-9-8-10-12-20)27(43-18(3)35)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)OC(=O)C)OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients