(1S,4S,5R,8S,13S,14R,16S,18S)-11-[2-[[(1S,5R,9R,13R,14R,15R,16R)-7-ethyl-14-hydroxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadec-11-en-12-yl]methoxy]ethyl]-5-methyl-17-methylidene-9-oxa-11-azahexacyclo[14.2.2.01,14.04,13.05,10.08,13]icosan-18-ol
PubChem CID: 102258287
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,4S,5R,8S,13S,14R,16S,18S)-11-[2-[[(1S,5R,9R,13R,14R,15R,16R)-7-ethyl-14-hydroxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadec-11-en-12-yl]methoxy]ethyl]-5-methyl-17-methylidene-9-oxa-11-azahexacyclo[14.2.2.01,14.04,13.05,10.08,13]icosan-18-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C44H64N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALBFOIQKTORSNQ-DEULQUBQSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -5.285 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.206 |
| Compound Name | (1S,4S,5R,8S,13S,14R,16S,18S)-11-[2-[[(1S,5R,9R,13R,14R,15R,16R)-7-ethyl-14-hydroxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadec-11-en-12-yl]methoxy]ethyl]-5-methyl-17-methylidene-9-oxa-11-azahexacyclo[14.2.2.01,14.04,13.05,10.08,13]icosan-18-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.487 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 685.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.363937200000002 |
| Inchi | InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3/t26-,28+,29-,30+,31+,32+,33-,34+,35+,36?,37-,38?,39-,40+,41-,42?,43-,44+/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)C56[C@H]4[C@@H]([C@H](CC5)C(=C6)COCCN7C[C@@]89[C@H](CC[C@]12[C@H]8C[C@H](CC1)C(=C)[C@@H]2O)[C@@]1(C7O[C@H]9CC1)C)O)C |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients