Triptotin F
PubChem CID: 21593290
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| Compound Synonyms | Triptotin F, 359630-36-7, (2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid, SCHEMBL21291472, AKOS040735003, FS-7813 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C31H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZTWKCSXTUDYPH-POEAZOMSSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -3.669 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.92 |
| Compound Name | Triptotin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.251498933333335 |
| Inchi | InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1 |
| Smiles | CC1=C2[C@H](C=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients