(1R,8R,13S)-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-6-[(1R,7S,8R,13S)-3-oxo-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
PubChem CID: 162981539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,8R,13S)-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-6-[(1R,7S,8R,13S)-3-oxo-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C48H52N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXJOFFCABOWXRD-KFUVVSGXSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.53 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.923 |
| Compound Name | (1R,8R,13S)-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-6-[(1R,7S,8R,13S)-3-oxo-4-[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.379 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.379 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 812.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.406876799999998 |
| Inchi | InChI=1S/C48H52N4O8/c53-38-15-23-13-28(32-20-45(23,57-38)34-5-2-11-51(32)34)40-30-18-26(31-22-47(30,59-43(40)55)36-7-4-10-50(31)36)27-17-25-19-48(37-8-1-9-49(25)37)42(27)41(44(56)60-48)29-14-24-16-39(54)58-46(24)21-33(29)52-12-3-6-35(46)52/h15-17,25-26,28-29,31-37H,1-14,18-22H2/t25-,26-,28+,29+,31+,32+,33+,34-,35-,36-,37-,45+,46+,47+,48-/m0/s1 |
| Smiles | C1C[C@H]2[C@@]34C[C@@H](N2C1)C=C(C3=C(C(=O)O4)[C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N8[C@H]7CCC8)[C@@H]9CC1=C(C(=O)O[C@]11C[C@H]9N2[C@H]1CCC2)[C@@H]1CC2=CC(=O)O[C@]22C[C@H]1N1[C@H]2CCC1 |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients