(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C19H23NO5 — CID 101277387

IUPAC(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C(O)C(=O)C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@H]13
InChIInChI=1S/C19H23NO5/c1-20-7-6-19-9-12(21)16(22)18(25-3)15(19)11(20)8-10-4-5-13(24-2)17(23)14(10)19/h4-5,11,15,22-23H,6-9H2,1-3H3/t11-,15+,19-/m0/s1
InChIKeyOTYKXNWPUNSPSI-CQOVVYFZSA-N
MW345.40 g/mol
LogP1.90
Rot. Bonds2

About (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 101277387) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID101277387
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C(O)C(=O)C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@H]13
InChIInChI=1S/C19H23NO5/c1-20-7-6-19-9-12(21)16(22)18(25-3)15(19)11(20)8-10-4-5-13(24-2)17(23)14(10)19/h4-5,11,15,22-23H,6-9H2,1-3H3/t11-,15+,19-/m0/s1
InChIKeyOTYKXNWPUNSPSI-CQOVVYFZSA-N
XLogP1.90
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Related Compounds

(1R,9S,10R)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162939276
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1S,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1R,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
CID 22296120
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(1R)-4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245066
4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245057
(1S,9S,10S)-4,12-dimethoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 126538548
(1R)-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 59245056

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 101277387) is (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=C(O)C(=O)C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)[C@H]13.
What is the InChIKey of (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is OTYKXNWPUNSPSI-CQOVVYFZSA-N. The full InChI is InChI=1S/C19H23NO5/c1-20-7-6-19-9-12(21)16(22)18(25-3)15(19)11(20)8-10-4-5-13(24-2)17(23)14(10)19/h4-5,11,15,22-23H,6-9H2,1-3H3/t11-,15+,19-/m0/s1.
What are the key properties of (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 345.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 101277387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).