Quadranoside Ii
PubChem CID: 10394671
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| Compound Synonyms | Quadranoside II, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate, CHEMBL502086, 267001-53-6 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C36H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCWVOSKURXIKHC-LMAUHAKTSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.91 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.057 |
| Compound Name | Quadranoside Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.726763800000004 |
| Inchi | InChI=1S/C36H58O11/c1-17(2)18-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(18)36)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h18-30,37-44H,1,7-16H2,2-6H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28+,29-,30-,32+,33-,34+,35+,36-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(C[C@H]([C@@H]([C@@]([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)CO)O)O)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