Cordianol D
PubChem CID: 21590012
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| Compound Synonyms | CORDIANOL D, (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-((E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-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-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol, CHEMBL511247, 263723-43-9 |
|---|---|
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| 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-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-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 | 5.1 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USYORMLHRJBQQS-ILZSHFBESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.518 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.136 |
| Compound Name | Cordianol D |
| 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 | -5.878695800000002 |
| Inchi | InChI=1S/C30H48O5/c1-17(14-21(32)24-26(4,5)35-24)18-8-10-27(6)19(18)15-20(31)23-28(27,7)11-9-22-25(2,3)30(33)13-12-29(22,23)16-34-30/h14,18-24,31-33H,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(C1C(O1)(C)C)O)/[C@H]2CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)O)C |
| Nring | 7.0 |
| 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