[(1S,1'R,2S,2'S,3S,5R,6S,6'R,7'S,8R,8'R,9S,13R,13'R,14S,14'S,15R,17'S)-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-3-yl] acetate
PubChem CID: 162677362
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| Compound Synonyms | CHEMBL4799767 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,1'R,2S,2'S,3S,5R,6S,6'R,7'S,8R,8'R,9S,13R,13'R,14S,14'S,15R,17'S)-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C42H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDPNQJKNCCDVFA-QIRWBNDPSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -5.078 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.779 |
| Compound Name | [(1S,1'R,2S,2'S,3S,5R,6S,6'R,7'S,8R,8'R,9S,13R,13'R,14S,14'S,15R,17'S)-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.140068400000001 |
| Inchi | InChI=1S/C42H54O12/c1-17(43)49-21-16-20-30-40(23(21)37-14-7-12-35(4,5)25(37)27(45)42(40,48)54-33(37)51-30)31(46)38(20)15-10-19-18-8-9-22-36-13-6-11-34(2,3)24(36)26(44)41(47)39(22,29(19)52-38)28(18)50-32(36)53-41/h18,20-28,30,32-33,44-45,47-48H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24+,25+,26-,27-,28-,30-,32?,33?,36+,37+,38-,39+,40+,41-,42-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(OC6O3)O)O)(C)C)C(=O)[C@]27CCC8=C(O7)[C@@]91[C@H]2CC[C@@H]8[C@@H]9OC3[C@]22CCCC([C@H]2[C@@H]([C@@]1(O3)O)O)(C)C |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients