1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-methyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one
PubChem CID: 101243281
Connections displayed (default: 10).
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| Topological Polar Surface Area | 313.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-methyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C49H80O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBGCHKJKBSHMQJ-ISWMAMRESA-N |
| Fcsp3 | 0.979591836734694 |
| Logs | -3.014 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.536 |
| Compound Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3-methyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 988.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 988.524 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 989.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.533885800000003 |
| Inchi | InChI=1S/C49H80O20/c1-21(18-63-41-37(60)34(57)31(54)25(15-50)64-41)23(53)14-24-22(2)40-45(5)12-13-48-20-47(48)11-10-30(44(3,4)28(47)8-9-29(48)46(45,6)19-49(40,62-7)69-24)67-43-39(36(59)33(56)27(17-52)66-43)68-42-38(61)35(58)32(55)26(16-51)65-42/h21-22,24-43,50-52,54-61H,8-20H2,1-7H3/t21?,22-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,45-,46+,47-,48+,49+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)OC)CC(=O)C(C)CO[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients