Prosapogenin 11
PubChem CID: 44566624
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| Compound Synonyms | prosapogenin 11, CHEMBL525241 |
|---|---|
| Topological Polar Surface Area | 636.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 127.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 48.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C86H138O41 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHIRJRBJZYRFEI-BNIKXQDUSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -2.631 |
| Rotatable Bond Count | 28.0 |
| Logd | 1.21 |
| Compound Name | Prosapogenin 11 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1826.87 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1826.87 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1828.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 48.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.448255800000012 |
| Inchi | InChI=1S/C86H138O41/c1-14-82(10,127-76-64(107)55(98)48(91)34(3)113-76)21-15-16-33(2)70(109)120-47-27-86(79(110)126-78-69(59(102)52(95)41(29-88)118-78)125-75-65(108)67(123-74-63(106)56(99)51(94)40(28-87)116-74)66(36(5)115-75)122-73-61(104)53(96)42(30-89)117-73)25-24-84(12)37(38(86)26-80(47,6)7)17-18-45-83(11)22-20-46(81(8,9)44(83)19-23-85(45,84)13)121-72-62(105)57(100)54(97)43(119-72)32-112-77-68(58(101)49(92)35(4)114-77)124-71-60(103)50(93)39(90)31-111-71/h14,16-17,34-36,38-69,71-78,87-108H,1,15,18-32H2,2-13H3/b33-16+/t34-,35-,36+,38+,39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]2C[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all