Indaconitine (>90%)
PubChem CID: 92044467
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| Compound Synonyms | Indaconitine, Indaconitine (>90%), 4491-19-4, 15-Deoxyaconitine, Acetylbenzoylpseudaconine, Acetylbenzoylpseudoaconine, (1a,3a,6a,14a,16ss)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-aconitane-3,8,13,14-tetrol 8-Acetate 14-Benzoate, HY-N0788, CS-3584, PD100451, (2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]nonadecan-4-yl benzoate |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C34H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHDZNMWTZQPAEW-RPTZFEPASA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.953 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.643 |
| Compound Name | Indaconitine (>90%) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9045980666666678 |
| Inchi | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34?/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients