Triptocallic acid C
PubChem CID: 101937091
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| Compound Synonyms | 201534-08-9, Triptocallic acid C, (+)-Triptocallic acid C, CHEBI:132372, DTXSID801112945, (3R,4aR,4bS,6aR,6bS,9S,10aR,11aR,12aS,12bR,14aS)-9-hydroxy-3,4b,6a,10,10,12b,14a-heptamethylicosahydro-2H-piceno[4a,5-b]oxirene-3-carboxylic acid, 25,26-Dinoroleanan-29-oic acid, 5,6-epoxy-3-hydroxy-9,13-dimethyl-, (3I(2),5I(2),6I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),20I+/-)- |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5S,8R,10R,11S,14R,15S,18S,20R,22R)-18-hydroxy-2,5,8,11,14,19,19-heptamethyl-21-oxahexacyclo[12.9.0.02,11.05,10.015,20.020,22]tricosane-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICXWWEDNOSYVIP-FOACAYPJSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.664 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.146 |
| Compound Name | Triptocallic acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.121102000000001 |
| Inchi | InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C([C@@]56[C@H](O6)C[C@@H]4[C@]3(CC2)C)(C)C)O)C)C)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients