Cochlioquinone N
PubChem CID: 145721081
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| Compound Synonyms | Cochlioquinone N, [(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-10-amino-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate, ((2S,3R,4S)-2-((3R,4aR,6aR,12S,12aS,12bR)-10-amino-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthen-9-yl)-4-methylhexan-3-yl) acetate, (2S,3R,4S)-2-((2R,4AR,4BS,5S,10ar,12ar)-7-amino-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl)-4-methylhexan-3-yl acetic acid, (2S,3R,4S)-2-[(2R,4AR,4BS,5S,10ar,12ar)-7-amino-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetic acid, CHEMBL4584975, CHEBI:224611 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-10-amino-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIJXBWMDIIEPJX-QOAJJVBYSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.666 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.682 |
| Compound Name | Cochlioquinone N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 547.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 547.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.644771800000003 |
| Inchi | InChI=1S/C30H45NO8/c1-9-14(2)25(37-16(4)32)15(3)19-21(31)22(33)20-24(35)27-29(7)12-10-17(28(5,6)36)38-18(29)11-13-30(27,8)39-26(20)23(19)34/h14-15,17-18,24-25,27,35-36H,9-13,31H2,1-8H3/t14-,15-,17+,18+,24+,25+,27+,29-,30+/m0/s1 |
| Smiles | CC[C@H](C)[C@H]([C@@H](C)C1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)N)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients