(1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,16-triol
PubChem CID: 162967655
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C33H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIJANMYJPLYQOK-OKDRTZSXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.617 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.598 |
| Compound Name | (1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.023266200000004 |
| Inchi | InChI=1S/C33H56O10/c1-16(15-41-30-29(39)28(38)27(37)25(14-34)42-30)7-10-33(40)17(2)26-24(43-33)12-21-19-6-5-18-11-22(35)23(36)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-40H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients