(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
PubChem CID: 44558896
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| Compound Synonyms | CHEMBL449509 |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C45H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSOWHRNCDFFKAK-TUSBLLLGSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.977 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.559 |
| Compound Name | (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 864.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 864.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.458300142857147 |
| Inchi | InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37-,38-,40-,41-,42-,44-,45+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=C4C(=C(C(=C5)O)[C@@H]6[C@H]([C@H](OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients