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[(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

PubChem CID: 24883570

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Topological Polar Surface Area 97.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 855.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C26H41NO7
Prediction Swissadme 1.0
Inchi Key RVSYWRBZSPBTQV-XGCRTBRBSA-N
Fcsp3 0.9615384615384616
Logs -3.361
Rotatable Bond Count 7.0
Logd 1.114
Compound Name [(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 479.288
Formal Charge 0.0
Monoisotopic Mass 479.288
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 479.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -2.6729068000000016
Inchi InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24-,25+,26?/m0/s1
Smiles CCN1C[C@@]2(CCC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C)OC)O)OC)O)COC
Nring 6.0
Defined Bond Stereocenter Count 0.0

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