Quadranoside V
PubChem CID: 10327071
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| Compound Synonyms | quadranoside V, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate, CHEMBL500700, 267001-56-9 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H56O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNXMFRGRMHPZKN-JJPABSQASA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -3.202 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.228 |
| Compound Name | Quadranoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.382 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.715564600000003 |
| Inchi | InChI=1S/C36H56O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17,20-23,25-30,37-44H,8-16H2,1-6H3/t17-,20-,21-,22-,23-,25-,26+,27-,28-,29+,30+,32-,33+,34-,35-,36+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)C2=C1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all