Methyl (3I(2),25R)-3-hydroxy-24-methylene-9,19-cyclolanostan-26-oate
PubChem CID: 134153920
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| Compound Synonyms | CHEMBL3972839, DTXSID901168872, Methyl (3I(2),25R)-3-hydroxy-24-methylene-9,19-cyclolanostan-26-oate, 17983-90-3 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXJYSCVIUOURTK-BCULVHEQSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.238 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.843 |
| Compound Name | Methyl (3I(2),25R)-3-hydroxy-24-methylene-9,19-cyclolanostan-26-oate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.393743 |
| Inchi | InChI=1S/C32H52O3/c1-20(22(3)27(34)35-8)9-10-21(2)23-13-15-30(7)25-12-11-24-28(4,5)26(33)14-16-31(24)19-32(25,31)18-17-29(23,30)6/h21-26,33H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(=C)[C@@H](C)C(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients