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1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate

PubChem CID: 9871679

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Prediction Swissadme 0.0
Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 2.0
Inchi Key CAOHZEUEVKYHPF-WPXGXWFTSA-N
Fcsp3 0.6428571428571429
Rotatable Bond Count 10.0
Heavy Atom Count 38.0
Compound Name 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
Prediction Hob Swissadme 0.0
Exact Mass 531.247
Formal Charge 0.0
Monoisotopic Mass 531.247
Isotope Atom Count 0.0
Molecular Complexity 939.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 531.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 2.0
Iupac Name 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.4180745052631614
Inchi InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22?,23?,24-,27?,28-/m1/s1
Smiles CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Xlogp 1.3
Defined Bond Stereocenter Count 0.0
Molecular Formula C28H37NO9

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