(1R,3S,6S,7S,8R,12R,15R,16R,18R)-6,18-Dihydroxy-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-7-carboxylic acid
PubChem CID: 10051043
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| Compound Synonyms | s19159, (1R,3S,6S,7S,8R,12R,15R,16R,18R)-6,18-Dihydroxy-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-7-carboxylic acid, CHEBI:199204 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,6S,7S,8R,12R,15R,16R,18R)-6,18-dihydroxy-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHBXMVZOQPOYGU-FDOZPVTESA-N |
| Fcsp3 | 0.8 |
| Logs | -4.146 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.273 |
| Compound Name | (1R,3S,6S,7S,8R,12R,15R,16R,18R)-6,18-Dihydroxy-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-7-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.857297400000002 |
| Inchi | InChI=1S/C30H44O5/c1-16(2)17(3)7-8-18(4)19-9-10-20-21-11-12-22-28(6,26(34)35)23(31)13-24(32)30(22)15-29(21,30)25(33)14-27(19,20)5/h11,16,18-20,22-23,25,31,33H,3,7-10,12-15H2,1-2,4-6H3,(H,34,35)/t18-,19-,20+,22+,23+,25-,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@]34C2=CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laguncularia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Periploca Graeca (Plant) Rel Props:Source_db:cmaup_ingredients