[(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate
PubChem CID: 5315968
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXKWGKNTUFLKGN-WSWVOMASSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.204 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.67 |
| Compound Name | [(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.044123000000003 |
| Inchi | InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21?,22-,23?,24?,25+,26+,28?,29+,30?,31?/m1/s1 |
| Smiles | CCC(C)(C(=O)O[C@H]1C(C[C@@H]2[C@@](C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients