17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 5319791
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C31H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBQFQOLBZXKZRP-UHFFFAOYSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -3.934 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.581 |
| Compound Name | 17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551456200000003 |
| Inchi | InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3 |
| Smiles | CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients