Prosapogenin 12
PubChem CID: 44566625
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| Compound Synonyms | prosapogenin 12, CHEMBL505884 |
|---|---|
| Topological Polar Surface Area | 715.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 138.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 52.0 |
| 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]-4,5-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | -4.6 |
| Molecular Formula | C92H148O46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICCPDEZOBBDJJC-MEVDHXLSSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -2.305 |
| Rotatable Bond Count | 31.0 |
| Logd | 0.958 |
| Compound Name | Prosapogenin 12 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1988.92 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1988.92 |
| Hydrogen Bond Acceptor Count | 46.0 |
| Molecular Weight | 1990.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 53.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.247530000000007 |
| Inchi | InChI=1S/C92H148O46/c1-14-88(10,138-81-68(116)58(106)50(98)35(3)122-81)21-15-16-34(2)75(118)130-49-27-92(85(119)137-84-74(62(110)55(103)43(30-95)128-84)136-80-69(117)71(133-78-66(114)59(107)53(101)41(28-93)125-78)70(37(5)124-80)132-77-65(113)56(104)44(31-96)127-77)25-24-90(12)38(39(92)26-86(49,6)7)17-18-47-89(11)22-20-48(87(8,9)46(89)19-23-91(47,90)13)131-83-73(135-79-67(115)60(108)54(102)42(29-94)126-79)63(111)57(105)45(129-83)33-121-82-72(61(109)51(99)36(4)123-82)134-76-64(112)52(100)40(97)32-120-76/h14,16-17,35-37,39-74,76-84,93-117H,1,15,18-33H2,2-13H3/b34-16+/t35-,36-,37+,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-,70+,71+,72-,73-,74-,76+,77+,78+,79?,80+,81+,82-,83+,84+,88-,89+,90-,91-,92-/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)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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 | 14.0 |
| 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