(3R,4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
PubChem CID: 162979968
Connections displayed (default: 10).
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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 | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYPXUVMKBGUPSL-ABQZAVBTSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.099 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.832 |
| Compound Name | (3R,4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.880112800000002 |
| Inchi | InChI=1S/C30H52O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21+,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients