(15S,16R)-5,7,15,16,20-pentahydroxy-17,17-dimethyl-6,8-bis(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4,6,8,13,19-heptaen-3-one
PubChem CID: 5317372
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (15S,16R)-5,7,15,16,20-pentahydroxy-17,17-dimethyl-6,8-bis(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4,6,8,13,19-heptaen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMRKLKITLXQFHQ-RBJSKKJNSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.204 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.59 |
| Compound Name | (15S,16R)-5,7,15,16,20-pentahydroxy-17,17-dimethyl-6,8-bis(3-methylbut-2-enyl)-10,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4,6,8,13,19-heptaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.118741502564103 |
| Inchi | InChI=1S/C30H32O9/c1-12(2)7-9-14-21(32)15(10-8-13(3)4)25-19(22(14)33)23(34)18-16-11-17(31)27-20(26(16)38-29(18)37-25)24(35)28(36)30(5,6)39-27/h7-8,11,24,28,31-33,35-36H,9-10H2,1-6H3/t24-,28+/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)OC4=C5[C@@H]([C@H](C(OC5=C(C=C34)O)(C)C)O)O)CC=C(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Formosana (Plant) Rel Props:Source_db:cmaup_ingredients