(1R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
PubChem CID: 10483251
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C30H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEPYKTSNKZMROV-LRZMEQEMSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.759 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.521 |
| Compound Name | (1R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.543119142857145 |
| Inchi | InChI=1S/C30H24O12/c31-13-7-19(36)24-22(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-23(42-30)10-21-14(27(25)38)9-20(37)28(40-21)11-1-3-15(32)17(34)5-11/h1-8,10,20,26,28-29,31-39H,9H2/t20-,26+,28+,29+,30-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients