Catalog Number
ACM58738311
Product Name
16-Oxoprometaphanine
Category
Heterocyclic Organic Compound
Synonyms
Hasubanan-16-one, 6,7-didehydro-8,10-epoxy-8-hydroxy-3,4,7-trimethoxy-17-methyl-, (8β,10β)- (9CI)
IUPAC Name
(1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-11,16-dione
Molecular Formula
C20H23NO6
Canonical SMILES
CN1C(=O)C[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
InChI
InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1
InChI Key
ZLACZJGCNXVIAX-NXXCRTJYSA-N
Boiling Point
616.4±55.0 °C
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
3
Hydrogen Bond Acceptor Count
6
Hydrogen Bond Donor Count
1
Isomeric SMILES
CN1C(=O)C[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
Monoisotopic Mass
373.15253745
Physical Description
Powder
Topological Polar Surface Area
85.3 Ų
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