Thailandiol
PubChem CID: 3008858
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| Compound Synonyms | Thailandiol, (6R)-6-[dihydroxy(tetramethyl)[?]yl]-2-methyl-hept-2-en-4-one, 2-Hepten-4-one, 6-[(1R,3aS,3bS,5aS,7S,9S,9aS,10aS,12aR)-tetradecahydro-7,9-dihydroxy-3a,6,6,12a-tetramethyl-1H,10H-cyclopenta[a]cyclopropa[e]phenanthren-1-yl]-2-methyl-, (6R)- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6R)-6-[(1S,3S,4S,6S,8S,11S,12S,15R,16R)-4,6-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZYMHGCHGDEWKR-LBVFNNMGSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.709 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.563 |
| Compound Name | Thailandiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.949908200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-10-11-28(7)23-9-8-22-26(4,5)24(32)16-25(33)30(22)17-29(23,30)13-12-27(21,28)6/h14,19,21-25,32-33H,8-13,15-17H2,1-7H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients