(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 15895316
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJYXNLJVQSSJFM-SSRSPWJUSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.379 |
| Compound Name | (3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.313213600000002 |
| Inchi | InChI=1S/C30H50O2/c1-19-10-13-27(5)16-17-30(18-31)21(25(27)20(19)2)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Hickinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all