2-[6-[[(6R,9S,13S)-16-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 44135483
Connections displayed (default: 10).
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| Topological Polar Surface Area | 425.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[6-[[(6R,9S,13S)-16-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C57H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSJVJZYSECBFHJ-ZWQMYNLHSA-N |
| Fcsp3 | 0.9649122807017544 |
| Logs | -0.73 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.203 |
| Compound Name | 2-[6-[[(6R,9S,13S)-16-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1211.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.072182400000009 |
| Inchi | InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-46(71)41(66)49(23(4)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,7)28(27)11-12-55(29,34)6)81-52-47(72)42(67)48(24(5)77-52)82-53-44(69)38(63)35(60)22(3)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56-,57+/m0/s1 |
| Smiles | CC1C2C(CC3[C@@]2(CCC4C3CCC5[C@@]4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients