Regelinol
PubChem CID: 163809
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| Compound Synonyms | Regelinol, 109974-22-3, methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate, Methyl 3-oxo-22,23-dihydroxyurs-12-en-30-oic acid, Urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (4alpha,22alpha)-, METHYL (1R,2R,4S,4AR,6AS,6BR,8AR,9R,12AR,12BR,14BS)-4-HYDROXY-9-(HYDROXYMETHYL)-1,4A,6A,6B,9,12A-HEXAMETHYL-10-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXYLATE, DTXSID60911421, AKOS040747366, Methyl 22,23-dihydroxy-3-oxours-12-en-30-oate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRYDLKHOJXZMCJ-FLUPYHDASA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.101 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.527 |
| Compound Name | Regelinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.249264000000002 |
| Inchi | InChI=1S/C31H48O5/c1-18-19(26(35)36-7)16-24(34)28(3)14-15-30(5)20(25(18)28)8-9-22-27(2)12-11-23(33)29(4,17-32)21(27)10-13-31(22,30)6/h8,18-19,21-22,24-25,32,34H,9-17H2,1-7H3/t18-,19+,21+,22+,24-,25-,27-,28-,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C)O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients