(1R,3S,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol
PubChem CID: 137648587
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| Compound Synonyms | CHEMBL4081993 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQGZYWBPNPVTIM-BGTYHANMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.225 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.872 |
| Compound Name | (1R,3S,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9401047999999994 |
| Inchi | InChI=1S/C18H26O2/c1-12-4-6-15-13(8-12)5-7-16-17(2,11-19)9-14(20)10-18(15,16)3/h4,6,8,14,16,19-20H,5,7,9-11H2,1-3H3/t14-,16-,17+,18+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)[C@@]3(C[C@@H](C[C@@]([C@H]3CC2)(C)CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients