(7R,9R,10S,15R)-9-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-10-carboxylic acid
PubChem CID: 5315627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7R,9R,10S,15R)-9-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQGFLPIOXHLRAK-OXMQIVNISA-N |
| Fcsp3 | 0.875 |
| Logs | -4.559 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.89 |
| Compound Name | (7R,9R,10S,15R)-9-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.719026000000001 |
| Inchi | InChI=1S/C32H48O6/c1-17-18(2)26(38-19(3)33)25(27(34)35)20-10-12-29(6)21(24(17)20)8-9-23-30(29,7)13-11-22-28(4,5)32(36)15-14-31(22,23)16-37-32/h8,17-18,20,22-26,36H,9-16H2,1-7H3,(H,34,35)/t17-,18?,20?,22?,23?,24?,25-,26+,29?,30+,31?,32?/m0/s1 |
| Smiles | C[C@H]1C([C@H]([C@H](C2C1C3=CCC4[C@](C3(CC2)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C(=O)O)OC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients