(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
PubChem CID: 42643215
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| Compound Synonyms | CHEMBL4212592 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C29H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOMDWAAODUIOPI-LJAWVBNOSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -5.928 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.502 |
| Compound Name | (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.117774406451614 |
| Inchi | InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3/t22-,23-,24-,26+,27-,28-,29-/m1/s1 |
| Smiles | CC1=C(C2=C(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)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