Spirostan-3,27-diol, (3alpha)-
PubChem CID: 593099
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| Compound Synonyms | Spirostan-3,27-diol #, VMVODFKYINXZDT-UHFFFAOYSA-N, Spirostan-3,27-diol, (3.alpha.)- |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMVODFKYINXZDT-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.925 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.883 |
| Compound Name | Spirostan-3,27-diol, (3alpha)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.776499000000002 |
| Inchi | InChI=1S/C27H44O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h16-24,28-29H,4-15H2,1-3H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC16CCC(CO6)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients