(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one

C19H25NO4 — CID 11724263

IUPAC(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one
SMILESCOc1ccc2c(c1O)[C@H]1C(=O)CC[C@H]3[C@H](C2)N(C)CC[C@@]13OC
InChIInChI=1S/C19H25NO4/c1-20-9-8-19(24-3)12-5-6-14(21)17(19)16-11(10-13(12)20)4-7-15(23-2)18(16)22/h4,7,12-13,17,22H,5-6,8-10H2,1-3H3/t12-,13-,17+,19-/m0/s1
InChIKeyUCQIXYWZBJPQOS-BZDUDZIASA-N
MW331.41 g/mol
LogP2.11
Rot. Bonds2

About (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one

(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one (PubChem CID 11724263) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one.

Molecular Properties

Compound Name(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one
PubChem CID11724263
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one
SMILESCOc1ccc2c(c1O)[C@H]1C(=O)CC[C@H]3[C@H](C2)N(C)CC[C@@]13OC
InChIInChI=1S/C19H25NO4/c1-20-9-8-19(24-3)12-5-6-14(21)17(19)16-11(10-13(12)20)4-7-15(23-2)18(16)22/h4,7,12-13,17,22H,5-6,8-10H2,1-3H3/t12-,13-,17+,19-/m0/s1
InChIKeyUCQIXYWZBJPQOS-BZDUDZIASA-N
XLogP2.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one with MolForge

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Related Compounds

(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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one?
The IUPAC name of (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one (CID 11724263) is (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one.
What is the SMILES notation for (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one?
The canonical SMILES for (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one is COc1ccc2c(c1O)[C@H]1C(=O)CC[C@H]3[C@H](C2)N(C)CC[C@@]13OC.
What is the InChIKey of (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one?
The InChIKey is UCQIXYWZBJPQOS-BZDUDZIASA-N. The full InChI is InChI=1S/C19H25NO4/c1-20-9-8-19(24-3)12-5-6-14(21)17(19)16-11(10-13(12)20)4-7-15(23-2)18(16)22/h4,7,12-13,17,22H,5-6,8-10H2,1-3H3/t12-,13-,17+,19-/m0/s1.
What are the key properties of (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one?
(2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one has a molecular weight of 331.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S,11S)-17-hydroxy-7,16-dimethoxy-10-methyl-10-azatetracyclo[11.4.0.02,7.06,11]heptadeca-1(13),14,16-trien-3-one is sourced from PubChem (CID 11724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).