Triptohypol B
PubChem CID: 101936044
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Triptohypol B, 198129-84-9, (-)-Triptohypol B, CHEBI:132338, DTXSID901106787, Q27225541, (2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, 24,25,26-Trinoroleana-1,3,5(10),7-tetraen-29-oic acid, 2-hydroxy-3-methoxy-9,13-dimethyl-6-oxo-, (9I(2),13I+/-,14I(2),20I+/-)- |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-10-methoxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFGGKCFEQGLWFO-NLVUKCNFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.572 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.613 |
| Compound Name | Triptohypol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1555561428571455 |
| Inchi | InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)35-7)28(4)11-13-30(6)22-16-27(3,25(33)34)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32H,8-13,16H2,1-7H3,(H,33,34)/t22-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | CC1=C2C(=CC(=C1OC)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients