(1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8,25-dicarboxylic acid
PubChem CID: 163195541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8,25-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C42H60O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMUCAJUQTYPNME-KNZBAOOQSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.019 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.576 |
| Compound Name | (1R,5S,8R,9R,13R,17S,18R,22S,25R,26S,30R,34S)-9,26-bis(carboxymethyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8,25-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.398 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 788.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.749953600000002 |
| Inchi | InChI=1S/C42H60O14/c1-23-9-11-29-39(3)13-7-15-41(29,5)27(23)19-53-33(35(47)48)25(17-31(43)44)37(51)56-22-40(4)14-8-16-42(6)28(24(2)10-12-30(40)42)20-54-34(36(49)50)26(18-32(45)46)38(52)55-21-39/h25-30,33-34H,1-2,7-22H2,3-6H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t25-,26+,27-,28-,29-,30-,33+,34+,39-,40-,41+,42+/m0/s1 |
| Smiles | C[C@@]12CCC[C@]3([C@H]1CCC(=C)[C@@H]3CO[C@H]([C@@H](C(=O)OC[C@@]4(CCC[C@]5([C@H]4CCC(=C)[C@@H]5CO[C@H]([C@H](C(=O)OC2)CC(=O)O)C(=O)O)C)C)CC(=O)O)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients