[(1S,3S,4R,5S,7R,8S,9R,12R,13S,14R,15R,16S,17R)-3,4,7,8-tetrahydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163009146
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3S,4R,5S,7R,8S,9R,12R,13S,14R,15R,16S,17R)-3,4,7,8-tetrahydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C31H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZRUVOHMFJDCOH-QDTQQGJBSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -3.385 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.357 |
| Compound Name | [(1S,3S,4R,5S,7R,8S,9R,12R,13S,14R,15R,16S,17R)-3,4,7,8-tetrahydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 557.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.859240800000002 |
| Inchi | InChI=1S/C31H43NO8/c1-8-14(3)26(36)39-21-19-16(5)10-29-12-18(34)31(38)28(6)13-32(7)24(20(19)29)30(31,11-17(33)25(28)35)23(29)22(21)40-27(37)15(4)9-2/h8-9,17-25,33-35,38H,5,10-13H2,1-4,6-7H3/b14-8+,15-9+/t17-,18+,19+,20-,21-,22-,23-,24-,25-,28-,29+,30+,31+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@@]56C[C@H]([C@H]([C@]([C@]5([C@H](C[C@@]3([C@H]6[C@@H]1OC(=O)/C(=C/C)/C)CC2=C)O)O)(CN4C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pleuropterus Ciliinervis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients