3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 101923620
Connections displayed (default: 10).
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| Topological Polar Surface Area | 515.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C60H65O33+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBBUAJKCOILTCV-CJMNGHHVSA-O |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.463 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.373 |
| Compound Name | 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1313.34 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1313.34 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1314.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.327007098924737 |
| Inchi | InChI=1S/C60H64O33/c1-23-55(93-42(69)13-5-24-2-8-27(61)9-3-24)50(77)54(81)57(85-23)84-22-39-46(73)49(76)53(80)60(92-39)89-36-18-29-33(16-28(62)17-34(29)87-58-51(78)47(74)45(72)38(90-58)21-83-43(70)19-40(66)67)86-56(36)26-7-11-31(64)35(15-26)88-59-52(79)48(75)44(71)37(91-59)20-82-41(68)12-6-25-4-10-30(63)32(65)14-25/h2-18,23,37-39,44-55,57-60,71-81H,19-22H2,1H3,(H5-,61,62,63,64,65,66,67,68,69)/p+1/t23-,37+,38+,39+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC9=CC=C(C=C9)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leucojum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients