[(2S,3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-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] 10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2Z)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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
PubChem CID: 11968659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 771.0 |
|---|---|
| Hydrogen Bond Donor Count | 26.0 |
| Heavy Atom Count | 153.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-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] 10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2Z)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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 | -4.2 |
| Molecular Formula | C103H163NO49 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTNNARPVZDFYKM-BYJYGPKNSA-N |
| Fcsp3 | 0.8640776699029126 |
| Logs | -2.004 |
| Rotatable Bond Count | 39.0 |
| Logd | 0.55 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-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] 10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2Z)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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 Swissadme | 0.0 |
| Exact Mass | 2199.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2198.03 |
| Hydrogen Bond Acceptor Count | 49.0 |
| Molecular Weight | 2199.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 54.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.489348999999988 |
| Inchi | InChI=1S/C103H163NO49/c1-17-98(12,152-91-76(128)69(121)61(113)42(4)137-91)27-19-21-41(3)84(131)146-79-43(5)139-92(77(129)72(79)124)153-99(13,18-2)28-20-22-46(34-105)85(132)144-59-33-103(95(133)151-94-83(71(123)65(117)52(36-107)142-94)150-90-78(130)81(148-89-75(127)70(122)64(116)51(35-106)140-89)80(44(6)138-90)147-88-74(126)66(118)53(37-108)141-88)48(31-96(59,8)9)47-23-24-56-100(14)29-26-58(97(10,11)55(100)25-30-101(56,15)102(47,16)32-57(103)112)145-86-60(104-45(7)109)68(120)67(119)54(143-86)40-136-93-82(63(115)50(111)39-135-93)149-87-73(125)62(114)49(110)38-134-87/h17-18,21-23,42-44,48-83,86-94,105-108,110-130H,1-2,19-20,24-40H2,3-16H3,(H,104,109)/b41-21+,46-22-/t42-,43-,44+,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-,75-,76-,77-,78-,79-,80+,81+,82-,83-,86+,87+,88+,89+,90?,91+,92+,93+,94+,98?,99?,100?,101?,102?,103?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(C)(CC/C=C(/CO)\C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC1[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)C)C=C)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients