methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19R)-17-acetyloxy-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: 44575714
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| Compound Synonyms | CHEMBL487283 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| 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-acetyloxy-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 | 6.4 |
| Molecular Formula | C33H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCJOGINZIKUMKI-WGDFHNNHSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -6.74 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.884 |
| Compound Name | methyl (E)-3-[(4R,6R,8R,9S,10R,14S,17R,19R)-17-acetyloxy-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 | 524.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 524.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.770200400000002 |
| Inchi | InChI=1S/C33H48O5/c1-19(29(35)36-9)16-22-17-20(2)33(8)28(38-22)18-25-23-10-11-26-30(4,5)27(37-21(3)34)13-14-31(26,6)24(23)12-15-32(25,33)7/h16,18,20,22,26-28H,10-15,17H2,1-9H3/b19-16+/t20-,22+,26+,27-,28-,31-,32-,33-/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)OC(=O)C)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