[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R)-2-methylbutanoate
PubChem CID: 163018831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C34H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKLRHTOBIKEYDK-GREJBTFZSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.898 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.082 |
| Compound Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.687030109090911 |
| Inchi | InChI=1S/C34H44O10/c1-10-18(2)30(38)42-29-28(41-20(4)35)27(32(7)13-11-25(36)44-31(5,6)23(32)16-26(37)39-9)19(3)34-24(43-34)15-22(33(29,34)8)21-12-14-40-17-21/h11-14,17-18,22-24,27-29H,3,10,15-16H2,1-2,4-9H3/t18-,22+,23+,24-,27-,28-,29+,32+,33-,34-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5(C=CC(=O)OC([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients