[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
PubChem CID: 163083429
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKFCJNGKHYRAPZ-MPCIYCNASA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.127 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.639 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 555.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 555.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 555.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.118268800000002 |
| Inchi | InChI=1S/C30H37NO9/c1-15-20(34)12-19-23(38-16(2)32)25-29(6,10-9-21(35)30(25)14-37-30)26(40-27(36)18-8-7-11-31-13-18)24(39-17(3)33)22(15)28(19,4)5/h7-8,11,13,19,21,23-26,35H,9-10,12,14H2,1-6H3/t19-,21-,23+,24+,25-,26-,29+,30+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients