(7R,10S,11R,21R)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
PubChem CID: 162858624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7R,10S,11R,21R)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C28H37N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOOMGSFOCRDAHL-XKCHLWDXSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.974 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.599 |
| Compound Name | (7R,10S,11R,21R)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.263 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.843600021052634 |
| Inchi | InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20+,23-,26+/m1/s1 |
| Smiles | C[C@@H]1C=CC(=O)NCC=CC(=C[C@@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC[C@@H]3C(=O)O[C@H]1C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carex Pendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neonauclea Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients