(3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-3,8-diol
PubChem CID: 156019615
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| Compound Synonyms | CHEMBL4646048 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-3,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGTBFHYJVCGMOD-IQRXKASCSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.773 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.657 |
| Compound Name | (3S,4aR,6aR,6bS,8S,14aR,14bR)-4,4-bis(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.653881654545456 |
| Inchi | InChI=1S/C29H42O4/c1-17-6-7-19-21(32)14-28(5)20(25(19)18(17)2)8-9-22-26(3)12-11-24(33)29(15-30,16-31)23(26)10-13-27(22,28)4/h6-8,21-24,30-33H,9-16H2,1-5H3/t21-,22+,23+,24-,26+,27+,28+/m0/s1 |
| Smiles | CC1=C(C2=C(C=C1)[C@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O)C)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients