Scutianine F
PubChem CID: 5281596
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| Compound Synonyms | Scutianine F, 64309-19-9, DTXSID20415152, C10014, (2S)-N-[(3S,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]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide, (2S)-N-[(2Z,6S,9S,10S)-6-benzyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-1-[(2S)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, AC1NQYP4, (2S)-N-((2Z,6S,9S,10S)-6-benzyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-1-((2S)-2-(methylamino)-3-phenyl-propanoyl)pyrrolidine-2-carboxamide, (2S)-N-((3S,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)-1-((2S)-2-(methylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxamide, CHEBI:9063, DTXCID10366003, Q27108258 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-N-[(3S,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]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C38H45N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKWFLKIFQAURIN-RQXRXZBQSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.779 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.151 |
| Compound Name | Scutianine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 651.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 651.342 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 651.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.455109600000002 |
| Inchi | InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/b21-20-/t30-,31-,32-,33-,34-/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)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients