[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 162960395
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C35H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRFCSDYUPSIBOI-CXFQNELISA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.79 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.922 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.192187200000002 |
| Inchi | InChI=1S/C35H48O13/c1-18(2)15-24(38)43-17-34-28(45-21(6)37)23(44-20(5)36)16-33(9,42)35(34)27(39)25(32(7,8)48-35)26(46-30(40)19(3)4)29(34)47-31(41)22-13-11-10-12-14-22/h10-14,18-19,23,25-29,39,42H,15-17H2,1-9H3/t23-,25+,26-,27+,28-,29+,33-,34-,35-/m0/s1 |
| Smiles | CC(C)CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients