(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID: 101156596
Connections displayed (default: 10).
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| Topological Polar Surface Area | 324.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C48H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLEIZHHBZFYFEV-HHKUDFODSA-N |
| Fcsp3 | 0.9791666666666666 |
| Logs | -5.218 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.933 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-6-[(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-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 974.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 975.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.005618400000003 |
| Inchi | InChI=1S/C48H78O20/c1-20(22-13-28(53)46(6,68-22)19-62-40-37(60)34(57)31(54)23(15-49)63-40)30-21(52)14-45(5)27-8-7-26-43(2,3)29(9-10-47(26)18-48(27,47)12-11-44(30,45)4)66-42-39(36(59)33(56)25(17-51)65-42)67-41-38(61)35(58)32(55)24(16-50)64-41/h20,22-42,49-51,53-61H,7-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@@H]([C@](O1)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)[C@H]3C(=O)C[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients