Dracotanoside D
PubChem CID: 45270055
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| Compound Synonyms | dracotanoside D, (13R)-9-((E)-3-phenylprop-2-enoyl)-13-(4-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)-1,5,9-triazacyclotridecan-4-one, (13R)-9-[(E)-3-phenylprop-2-enoyl]-13-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridecan-4-one, CHEMBL552003, 1165808-46-7 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (13R)-9-[(E)-3-phenylprop-2-enoyl]-13-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C31H41N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMNHBXZMWVCOIJ-PLQCHNLOSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -4.583 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.194 |
| Compound Name | Dracotanoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 567.294 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 567.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.125219965853662 |
| Inchi | InChI=1S/C31H41N3O7/c1-21-28(37)29(38)30(39)31(40-21)41-24-13-11-23(12-14-24)25-9-5-19-34(20-6-17-33-26(35)16-18-32-25)27(36)15-10-22-7-3-2-4-8-22/h2-4,7-8,10-15,21,25,28-32,37-39H,5-6,9,16-20H2,1H3,(H,33,35)/b15-10+/t21-,25-,28-,29+,30+,31+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[C@H]3CCCN(CCCNC(=O)CCN3)C(=O)/C=C/C4=CC=CC=C4)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients