Cordianol G
PubChem CID: 21590015
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| Compound Synonyms | CORDIANOL G, (5R,8R,9R,10S,11R,13R,14R,17S)-17-((E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl)-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, (5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, CHEMBL461185, 263723-46-2 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYMSZJHDIUUULH-IWYQHOHGSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.822 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.547 |
| Compound Name | Cordianol G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.207902000000001 |
| Inchi | InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h15,18-22,24-25,31-32H,9-14,16H2,1-8H3/b17-15+/t18-,19-,20-,21?,22+,24-,25?,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@@]4(CCC(=O)C5(C)C)C)C)O)C |
| Nring | 5.0 |
| 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