[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5,9-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] 2-methylbutanoate
PubChem CID: 118727931
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| Compound Synonyms | CHEMBL3400660, BDBM50067480 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5,9-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXDWVELLVNXGSM-MIDVLLHRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.102 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.638 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5,9-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.585074200000001 |
| Inchi | InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C(=O)C(=C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients