Cordianol B
PubChem CID: 21590010
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| Compound Synonyms | CORDIANOL B, (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-((2E)-4,5-dihydroxy-6-methylhepta-2,6-dien-2-yl)-9,10,14,14-tetramethyl-16-oxapentacyclo(13.2.2.01,13.02,10.05,9)nonadecane-3,15-diol, (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(2E)-4,5-dihydroxy-6-methylhepta-2,6-dien-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol, CHEMBL512277, 263723-41-7 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(2E)-4,5-dihydroxy-6-methylhepta-2,6-dien-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVVPJOHKSHNHKP-ZRUJRYCVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.011 |
| Compound Name | Cordianol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0079958000000016 |
| Inchi | InChI=1S/C30H48O5/c1-17(2)24(33)21(31)14-18(3)19-8-10-27(6)20(19)15-22(32)25-28(27,7)11-9-23-26(4,5)30(34)13-12-29(23,25)16-35-30/h14,19-25,31-34H,1,8-13,15-16H2,2-7H3/b18-14+/t19-,20-,21?,22-,23+,24?,25+,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(=C)C(C(/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all