(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(...

General Information

Structure

Molecular Formula

C₄₂H₇₈N₂O₁₄

Molecular Mass

835.07372

Exact Mass

834.54530519

Charge

InChI

InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30?,31+,32+,33-,34+,35+,36-,37-,39+,40-,41?,42-/m1/s1

InChIKey

WLOHNSSYAXHWNR-ZXRGDNDNSA-N

Canonic Smiles

COCCOCC1N[C@H]2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@H](C)[C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H](O1)[C@H]2C)(C)O)CC)C)O[C@@H]1O[C@@H](C)[C@@H](C(C1)(C)OC)O

Isomeric Smiles

[C@@H]12[C@@]([C@H](OC(=O)[C@@H]([C@H]([C@H]([C@@H](O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)[C@@](C[C@H]([C@@H]([C@@H]1C)NC(O2)COCCOC)C)(O)C)C)O[C@H]1CC([C@H]([C@@H](O1)C)O)(OC)C)C)CC)(O)C

Calculated Properties

JChem

Acid pKa

12.485339

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8307562

LogD (pH = 7.4)

0.45715556

Log P

2.9477377

Molar Refractivity

212.9535

Polarizability

87.141304

Polar Surface Area

196.33

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

IUPAC Traditional name

Synonyms

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-(((2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro -2H-pyran-2-yl)oxy)-15-((2-methoxyethoxy)methyl)-2,6,8, 10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

Names and Identifiers

Registration numbers

PubChem SID

162216895

PubChem CID

16395004

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122542