[(2R,3S,4S,8S,9S,10R,11R)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163093234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,8S,9S,10R,11R)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGVKVTHSMHIGBU-AODGRDBQSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.54 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.691 |
| Compound Name | [(2R,3S,4S,8S,9S,10R,11R)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.410087400000002 |
| Inchi | InChI=1S/C30H38O7/c1-8-14(2)27(33)36-25-23-16(4)28(34)35-24(23)19(11-17-9-10-18-12-20(17)29(18,5)6)15(3)21-13-22(31)30(7,37-21)26(25)32/h8-9,13,15,18-20,23-26,32H,4,10-12H2,1-3,5-7H3/b14-8-/t15-,18-,19+,20-,23+,24+,25+,26-,30+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@H]([C@H]([C@H](C3=CC(=O)[C@@]([C@@H]1O)(O3)C)C)CC4=CC[C@@H]5C[C@H]4C5(C)C)OC(=O)C2=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients