(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

C20H25NO5 — CID 162939276

IUPAC(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
SMILESCOC1=C(OC)[C@H]2[C@@H]3Cc4ccc(O)c(OC)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C20H25NO5/c1-21-8-7-20-10-14(23)18(25-3)19(26-4)16(20)12(21)9-11-5-6-13(22)17(24-2)15(11)20/h5-6,12,16,22H,7-10H2,1-4H3/t12-,16+,20-/m0/s1
InChIKeyOYKQTLWOKPWOOG-KRYHZZBUSA-N
MW359.42 g/mol
LogP1.99
Rot. Bonds3

About (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

(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 (PubChem CID 162939276) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162939276
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(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
SMILESCOC1=C(OC)[C@H]2[C@@H]3Cc4ccc(O)c(OC)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C20H25NO5/c1-21-8-7-20-10-14(23)18(25-3)19(26-4)16(20)12(21)9-11-5-6-13(22)17(24-2)15(11)20/h5-6,12,16,22H,7-10H2,1-4H3/t12-,16+,20-/m0/s1
InChIKeyOYKQTLWOKPWOOG-KRYHZZBUSA-N
XLogP1.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
CID 57393239
(1R,9S,10S)-3-[8-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxy]octoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 57400149
(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
(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 71541559
(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,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
(1S,9R,10R)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12-tetraen-11-one
CID 162996565
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C(OC)[C@H]2[C@@H]3Cc4ccc(O)c(OC)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (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?
The InChIKey is OYKQTLWOKPWOOG-KRYHZZBUSA-N. The full InChI is InChI=1S/C20H25NO5/c1-21-8-7-20-10-14(23)18(25-3)19(26-4)16(20)12(21)9-11-5-6-13(22)17(24-2)15(11)20/h5-6,12,16,22H,7-10H2,1-4H3/t12-,16+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162939276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).