Candidin, sodium salt
PubChem CID: 23687557
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| Compound Synonyms | Candidin, sodium salt, Candidine sodium salt, Amphotericin B, 8,9-dideoxy-10-hydroxy-7-oxo-, sodium salt, 101915-04-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCCCCCC(CC2CCCCC2)CC2CCCC(CCCCCC(C)CCCCC1)C2 |
| Np Classifier Class | Polyene macrolides |
| Deep Smiles | O=CCCCO)CO)CCO)OCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCOC=O)CCCCC%36)O)))O)))))C))C))O))C))))))))))))))))OCOCC)CCC6O))N))O))))))))CCC6)O))C=O)[O-].[Na+] |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCC(O)OCCCCCCCCCCCCCCCCCCC(OC2CCCCO2)CC2CCCC(CCCCC1)O2 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, (19E,21E,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H70NNaO17 |
| Scaffold Graph Node Bond Level | O=C1CCCCCC(=O)OCCCCC=CC=CC=CC=CC=CC=CC=CC(OC2CCCCO2)CC2CCCC(CCCCC1)O2 |
| Inchi Key | FHDAATLUSWDFEX-LRWPCFGKSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | candidin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C, CC(=O)[O-], CC(C)=O, CN, CO, COC(C)(C)O, COC(C)=O, COC(C)OC, [Na+] |
| Compound Name | Candidin, sodium salt |
| Exact Mass | 943.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 943.454 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 944.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H71NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56, /h5-18,27-30,32-38,40-44,46,50-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60), /q, +1/p-1/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+, |
| Smiles | CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(C(CCC(=O)CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)[O-])OC3C(C(C(C(O3)C)O)N)O.[Na+] |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279