Angustifodilactone B
PubChem CID: 51003491
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| Compound Synonyms | Angustifodilactone B, (1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-((1R)-1-hydroxy-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,8,13,17-tetramethyl-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one, (1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one, CHEMBL1669431, DTXSID001336050, (1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one, dihydroxy-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-tetramethyl-[?]one |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCYCYOUXODNCMX-LDUYZNKBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.091 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.284 |
| Compound Name | Angustifodilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.273985800000002 |
| Inchi | InChI=1S/C30H42O7/c1-16-7-8-21(36-24(16)34)28(6,35)18-9-11-26(4)19-13-17(31)23-25(2,3)37-22(33)10-12-29(23)15-30(19,29)14-20(32)27(18,26)5/h7,10,12,17-21,23,31-32,35H,8-9,11,13-15H2,1-6H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2([C@H](C[C@]45[C@H]3C[C@@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients