[(11R,12S,13R,14S)-14-acetyloxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate
PubChem CID: 102316917
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(11R,12S,13R,14S)-14-acetyloxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDFXOVLRZXESAA-MLOZROLSSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -4.966 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.823 |
| Compound Name | [(11R,12S,13R,14S)-14-acetyloxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.70621824878049 |
| Inchi | InChI=1S/C31H30O10/c1-15-16(2)26(41-31(33)18-9-7-6-8-10-18)20-12-22-28(39-14-37-22)30(35-5)24(20)23-19(25(15)40-17(3)32)11-21-27(29(23)34-4)38-13-36-21/h6-12,15-16,25-26H,13-14H2,1-5H3/t15-,16+,25+,26-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1OC(=O)C)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients