[3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]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
PubChem CID: 178524
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| Compound Synonyms | Helianthoside 2, 139077-64-8, [3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]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, Helianthussaponin 2 |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C64H104O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNAUYRCWNWNXAE-UHFFFAOYSA-N |
| Fcsp3 | 0.953125 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]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 Swissadme | 0.0 |
| Exact Mass | 1352.66 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1352.66 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.780137200000001 |
| Inchi | InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57)93-54-46(80)42(76)48(25(2)86-54)90-55-45(79)41(75)39(73)30(20-65)87-55/h10,24-25,27-57,65-81H,11-23H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)CO)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostemma Githago (Plant) Rel Props:Source_db:cmaup_ingredients