CID 6441003
PubChem CID: 6441003
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| Compound Synonyms | Steganangin, 41451-69-8, (3,4,5-Trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoate, BRN 4730154, 2-Butenoic acid, 2-methyl-, 1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-14-yl ester, stereoisomer |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIEOCQLKEFBZIS-MLPAPPSSSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.656 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.418 |
| Compound Name | CID 6441003 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 496.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.364641066666669 |
| Inchi | InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3/b13-6- |
| Smiles | C/C=C(/C)\C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients