Cordianol A
PubChem CID: 21590009
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| Compound Synonyms | CORDIANOL A, (E)-6-((1R,2S,3R,5R,6S,9R,10R,13R,15S)-3,15-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo(13.2.2.01,13.02,10.05,9)nonadecan-6-yl)-2-methylhept-5-ene-2,3,4-triol, (E)-6-[(1R,2S,3R,5R,6S,9R,10R,13R,15S)-3,15-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhept-5-ene-2,3,4-triol, CHEMBL466579, 263723-40-6 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E)-6-[(1R,2S,3R,5R,6S,9R,10R,13R,15S)-3,15-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhept-5-ene-2,3,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYPWUGDZIQZKDA-ILZSHFBESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.526 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.623 |
| Compound Name | Cordianol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.300688800000002 |
| Inchi | InChI=1S/C30H50O6/c1-17(14-21(32)24(33)26(4,5)34)18-8-10-27(6)19(18)15-20(31)23-28(27,7)11-9-22-25(2,3)30(35)13-12-29(22,23)16-36-30/h14,18-24,31-35H,8-13,15-16H2,1-7H3/b17-14+/t18-,19-,20-,21?,22+,23+,24?,27-,28-,29-,30+/m1/s1 |
| Smiles | C/C(=C\C(C(C(C)(C)O)O)O)/[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 |
| 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