Maniladiol
PubChem CID: 397934
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| Compound Synonyms | Maniladiol, 595-17-5, 16beta-hydroxy-beta-amyrin, UNII-LB0NCS29FD, olean-12-ene-3beta,16beta-diol, LB0NCS29FD, CHEBI:138945, 3beta,16beta-Dihydroxyolean-12-ene, (3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol, Olean-12-ene-3.beta.,16.beta.-diol, (3beta,16beta)-Olean-12-ene-3,16-diol, Olean-12-ene-3,16-diol, (3beta,16beta)-, SCHEMBL1050019, CHEMBL1977415, C30H50O2, NSC707002, NSC-707002, NCI60_038026, C21820, 3.BETA.,16.BETA.-DIHYDROXYOLEAN-12-ENE, Q27282898, OLEAN-12-ENE-3,16-DIOL, (3.BETA.,16.BETA.)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VLRYIIPJIVGFIV-QQSFYHFXSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | Maniladiol |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O |
| Xlogp | 7.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O2 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all