(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-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-11-carboxylic acid
PubChem CID: 163003492
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 | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-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-11-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVPSHWDVSJULFR-XEXVZANXSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.747 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.187 |
| Compound Name | (1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-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-11-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.548926000000002 |
| Inchi | InChI=1S/C32H48O6/c1-18-16-24(38-20(3)33)31(26(34)35)14-12-28(6)21(25(31)19(18)2)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-13-30(22,23)17-37-32/h8,18-19,22-25,36H,9-17H2,1-7H3,(H,34,35)/t18-,19+,22+,23+,24-,25+,28-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients