methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19R)-17-hydroxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate
PubChem CID: 44575713
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| Compound Synonyms | CHEMBL484026 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19R)-17-hydroxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C31H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHAGUOVAMDBBBA-UMZAAGSZSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -6.395 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.68 |
| Compound Name | methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19R)-17-hydroxy-8,9,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2-dien-6-yl]-2-methylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2761710000000015 |
| Inchi | InChI=1S/C31H46O4/c1-18(27(33)34-8)15-20-16-19(2)31(7)26(35-20)17-23-21-9-10-24-28(3,4)25(32)12-13-29(24,5)22(21)11-14-30(23,31)6/h15,17,19-20,24-26,32H,9-14,16H2,1-8H3/b18-15+/t19-,20+,24+,25-,26-,29-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@H]2[C@@]1([C@@]3(CCC4=C(C3=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)/C=C(\C)/C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients