(1S,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-21-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
PubChem CID: 102594773
Connections displayed (default: 10).
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| Topological Polar Surface Area | 379.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-21-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C50H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWIMQWJUSBZQGZ-QDLKWKHRSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.331 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.239 |
| Compound Name | (1S,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-21-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 996.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 996.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 996.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.134956000000006 |
| Inchi | InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39?,40+,41+,42-,43-,44-,45-,48-,49+,50+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients