Scutianine D
PubChem CID: 45267179
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| Compound Synonyms | scutianine D, (2S)-2-(dimethylamino)-N-((2Z,6S,9S,10R)-6-((R)-hydroxy(phenyl)methyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-3-phenylpropanamide, (2S)-2-(dimethylamino)-N-((3R,4S,7S,10Z)-7-((R)-hydroxy(phenyl)methyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-3-phenylpropanamide, (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylpropanamide, (2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide, CHEMBL553388 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H40N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCOHIMQJGPGODE-PAHPTCONSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -4.174 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.891 |
| Compound Name | Scutianine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.3 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.108912841860466 |
| Inchi | InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/b20-19-/t27-,28-,29-,30+,31+/m0/s1 |
| Smiles | CC(C)[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)[C@@H](C3=CC=CC=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all