[(1S,2S,6S,7R,8S,9R,10S,11R,14S,15R,18R,20S)-9,10,20-trihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-11-yl]methyl acetate
PubChem CID: 101109198
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,6S,7R,8S,9R,10S,11R,14S,15R,18R,20S)-9,10,20-trihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-11-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNRFVSASQWQKLA-NEVYWUPCSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.495 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.086 |
| Compound Name | [(1S,2S,6S,7R,8S,9R,10S,11R,14S,15R,18R,20S)-9,10,20-trihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-11-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.994425200000002 |
| Inchi | InChI=1S/C32H50O6/c1-18-19(2)25(34)26(35)31(16-37-20(3)33)13-12-28(6)21(24(18)31)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-30(22,23)17-38-32/h8,18-19,22-26,34-36H,9-17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30+,31-,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients