(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C20H25NO5 — CID 46928140

IUPAC(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](OC)c4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C20H25NO5/c1-21-8-7-20-10-13(22)15(25-3)9-12(20)17(21)19(26-4)11-5-6-14(24-2)18(23)16(11)20/h5-6,9,12,17,19,23H,7-8,10H2,1-4H3/t12?,17-,19-,20-/m1/s1
InChIKeyKKXQLZYQAIHILX-HVNDSYIDSA-N
MW359.42 g/mol
LogP2.16
Rot. Bonds3

About (1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 46928140) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (1R,8R,9R)-3-hydroxy-4,8,12-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,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID46928140
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](OC)c4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C20H25NO5/c1-21-8-7-20-10-13(22)15(25-3)9-12(20)17(21)19(26-4)11-5-6-14(24-2)18(23)16(11)20/h5-6,9,12,17,19,23H,7-8,10H2,1-4H3/t12?,17-,19-,20-/m1/s1
InChIKeyKKXQLZYQAIHILX-HVNDSYIDSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9R)-3-hydroxy-4,8,12-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,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
CID 46928072
(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928070
3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 75240458
[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
CID 163519154
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,8R,9R)-8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46927996
3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123946087
(1R,8R,9R,10S)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 89274460
8-(4-chlorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123207801
[(1R,8R,9S)-12-methoxy-4,8,17-trimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
CID 89274476
(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 59868662
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
CID 53358974

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-3-hydroxy-4,8,12-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,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 46928140) is (1R,8R,9R)-3-hydroxy-4,8,12-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,8R,9R)-3-hydroxy-4,8,12-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,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2[C@@H]3[C@H](OC)c4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is KKXQLZYQAIHILX-HVNDSYIDSA-N. The full InChI is InChI=1S/C20H25NO5/c1-21-8-7-20-10-13(22)15(25-3)9-12(20)17(21)19(26-4)11-5-6-14(24-2)18(23)16(11)20/h5-6,9,12,17,19,23H,7-8,10H2,1-4H3/t12?,17-,19-,20-/m1/s1.
What are the key properties of (1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,8R,9R)-3-hydroxy-4,8,12-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 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-3-hydroxy-4,8,12-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 46928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).