scutianine C
PubChem CID: 45268911
Connections displayed (default: 10).
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| Compound Synonyms | scutianine C, CHEMBL560565 |
|---|---|
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H42N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFSHVBJLBKINQV-HEPVXVMXSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -4.44 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.141 |
| Compound Name | scutianine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.905738507692308 |
| Inchi | InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25-,26-,27-,28+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients