(1R,4S,5R,8R,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
PubChem CID: 14888779
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVXQNFUGNPYYCZ-JJDDSCJWSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.217 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.581 |
| Compound Name | (1R,4S,5R,8R,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.471841600000001 |
| Inchi | InChI=1S/C29H44O3/c1-24(2)20-9-12-28(6)21(26(20,4)11-10-22(24)30)8-7-18-19-17-25(3)13-15-29(19,23(31)32-25)16-14-27(18,28)5/h20-22,30H,7-17H2,1-6H3/t20-,21+,22-,25-,26-,27+,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@@]3(CC[C@@]4(C(=C3C1)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)C(=O)O2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larrea Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients