(3R,4aS,8R,9S,11aR,11bS)-8-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-3,9-diol
PubChem CID: 137656989
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| Compound Synonyms | CHEMBL4105293 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aS,8R,9S,11aR,11bS)-8-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICHOEKDQGHSBSI-VFCLNGDNSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.177 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.599 |
| Compound Name | (3R,4aS,8R,9S,11aR,11bS)-8-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-3,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7957318000000004 |
| Inchi | InChI=1S/C20H34O3/c1-18(2)16-6-5-13-11-14(12-21)20(4,23)10-7-15(13)19(16,3)9-8-17(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CCC3=C[C@@H]([C@@](CC[C@@H]23)(C)O)CO)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients