(E,6R)-2-methyl-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-[(Z)-octadec-13-enoyl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
PubChem CID: 132992367
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| Compound Synonyms | CHEMBL3927220 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E,6R)-2-methyl-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-[(Z)-octadec-13-enoyl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 16.5 |
| Molecular Formula | C48H80O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTCFJZQVGMRPIT-PJBBNTMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.224 |
| Rotatable Bond Count | 22.0 |
| Logd | 6.766 |
| Compound Name | (E,6R)-2-methyl-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-[(Z)-octadec-13-enoyl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.606 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.606 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 721.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -13.2668168 |
| Inchi | InChI=1S/C48H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(49)52-41-30-32-47-35-48(47)34-33-45(6)38(36(2)24-23-25-37(3)43(50)51)29-31-46(45,7)40(48)28-27-39(47)44(41,4)5/h11-12,25,36,38-41H,8-10,13-24,26-35H2,1-7H3,(H,50,51)/b12-11-,37-25+/t36-,38-,39+,40+,41+,45-,46+,47-,48+/m1/s1 |
| Smiles | CCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CC/C=C(\C)/C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients