(1R,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21-trihydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12,27-trioxo-26-azapentacyclo[18.7.0.01,24.05,11.06,9]heptacosa-3,5(11),18-triene-6-carboxamide
PubChem CID: 162915018
Connections displayed (default: 10).
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| Topological Polar Surface Area | 176.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21-trihydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12,27-trioxo-26-azapentacyclo[18.7.0.01,24.05,11.06,9]heptacosa-3,5(11),18-triene-6-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C38H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXENAONMUSFVCF-QQWBOOKQSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.765 |
| Compound Name | (1R,3Z,6S,7R,8S,9R,10R,16R,18E,20R,21S,23S,24R,25S)-25-benzyl-7,8,21-trihydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12,27-trioxo-26-azapentacyclo[18.7.0.01,24.05,11.06,9]heptacosa-3,5(11),18-triene-6-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.325 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.428810400000004 |
| Inchi | InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1 |
| Smiles | C[C@@H]1CCCC(=O)C2=C(/C=C\C(=O)[C@]34[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]3[C@@H](NC4=O)CC5=CC=CC=C5)C)O)[C@]6([C@@H]([C@H]2OC)[C@@H]([C@@H]6O)O)C(=O)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients