(5S,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one
PubChem CID: 145954460
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4170280 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5S,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C31H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BITNKCGZAOAJNA-OWLKQIDPSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.727 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.249 |
| Compound Name | (5S,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.140866400000002 |
| Inchi | InChI=1S/C31H42O5/c1-18-15-31(35-24(18)33)16-19(25(34-6)36-31)20-9-11-28(5)22-8-7-21-26(2,3)23(32)10-12-29(21)17-30(22,29)14-13-27(20,28)4/h10,12,15,19-22,25H,7-9,11,13-14,16-17H2,1-6H3/t19-,20-,21+,22+,25+,27-,28+,29-,30+,31+/m1/s1 |
| Smiles | CC1=C[C@]2(C[C@@H]([C@H](O2)OC)[C@H]3CC[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)C=CC(=O)C7(C)C)C)C)OC1=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Source_db:cmaup_ingredients