4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid
PubChem CID: 102193746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 467.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C42H34O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSOALRYEOUDOTB-CRQHAJNRSA-N |
| Fcsp3 | 0.2619047619047619 |
| Logs | -3.529 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.197 |
| Compound Name | 4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 986.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 986.124 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 986.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.71839148571429 |
| Inchi | InChI=1S/C42H34O28/c1-64-41(63)34-24(23-12(38(60)68-34)6-18(47)28(53)31(23)56)13(7-20(48)49)40(62)67-33-19-8-65-37(59)10-4-16(45)26(51)29(54)21(10)22-11(5-17(46)27(52)30(22)55)39(61)69-35(33)32(57)42(66-19)70-36(58)9-2-14(43)25(50)15(44)3-9/h2-6,13,19,24,32-35,42-47,50-57H,7-8H2,1H3,(H,48,49)/t13?,19-,24?,32-,33-,34+,35-,42+/m1/s1 |
| Smiles | COC(=O)[C@@H]1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O[C@@H]3[C@H]([C@@H](O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients