(3S,4aR,6aR,6bS,8S,8aS,9S,12aR,14aR,14bR)-8-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picene-3,9-diol
PubChem CID: 163032093
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,8aS,9S,12aR,14aR,14bR)-8-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGLPJSNOYXHDSE-RFKHQCDISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.4 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.835 |
| Compound Name | (3S,4aR,6aR,6bS,8S,8aS,9S,12aR,14aR,14bR)-8-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.561907400000002 |
| Inchi | InChI=1S/C30H50O3/c1-26(2)15-19-20-8-9-23-28(5)12-11-24(33)27(3,4)22(28)10-13-29(23,6)30(20,7)14-18(17-31)25(19)21(32)16-26/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25-,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@H]5[C@H]4CC(C[C@@H]5O)(C)C)CO)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients