[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]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: 163094663
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 662.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 137.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 47.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]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 | -2.8 |
| Molecular Formula | C94H148O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTKIFEUKAOFVDD-YVSQCEKWSA-N |
| Fcsp3 | 0.8617021276595744 |
| Logs | -3.391 |
| Rotatable Bond Count | 34.0 |
| Logd | 1.664 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]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 | 1965.94 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1964.94 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1966.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 47.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.047485000000007 |
| Inchi | InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,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-,75-,78+,79+,80+,81+,82+,83+,84-,85+,89+,90+,91+,92-,93+,94-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)[C@@]34CCC(C[C@H]3C5=CC[C@H]6[C@@]7(CC[C@@H](C([C@@H]7CC[C@@]6([C@@]5(C[C@@H]4O)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)O)C)(C)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients