(1S,2R,3S,4R,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,2,3-triol
PubChem CID: 145964609
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| Compound Synonyms | CHEMBL4212259 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,4R,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,2,3-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQHIDUFLVMUODM-QLZKPUITSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.397 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.664 |
| Compound Name | (1S,2R,3S,4R,4aR,6aR,6bS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-1,2,3-triol |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.078981654545456 |
| Inchi | InChI=1S/C29H42O4/c1-16-7-8-18-11-13-27(4)19(22(18)17(16)2)9-10-21-28(27,5)14-12-20-26(3,15-30)24(32)23(31)25(33)29(20,21)6/h7-9,20-21,23-25,30-33H,10-15H2,1-6H3/t20-,21-,23-,24+,25+,26-,27+,28+,29-/m0/s1 |
| Smiles | CC1=C(C2=C(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@@]5(C)CO)O)O)O)C)C)C)C=C1)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients