(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

C21H27NO5 — CID 162996565

IUPAC(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
SMILESCOC1=C(OC)C(=O)[C@H]2[C@H]3Cc4cc(OC)c(OC)cc4[C@@]2(CCN3C)C1
InChIInChI=1S/C21H27NO5/c1-22-7-6-21-11-17(26-4)20(27-5)19(23)18(21)14(22)8-12-9-15(24-2)16(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3/t14-,18-,21-/m1/s1
InChIKeyWDSOILMKWXUDGC-CFCCAZDESA-N
MW373.45 g/mol
LogP2.30
Rot. Bonds4

About (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

(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 (PubChem CID 162996565) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162996565
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(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
SMILESCOC1=C(OC)C(=O)[C@H]2[C@H]3Cc4cc(OC)c(OC)cc4[C@@]2(CCN3C)C1
InChIInChI=1S/C21H27NO5/c1-22-7-6-21-11-17(26-4)20(27-5)19(23)18(21)14(22)8-12-9-15(24-2)16(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3/t14-,18-,21-/m1/s1
InChIKeyWDSOILMKWXUDGC-CFCCAZDESA-N
XLogP2.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1R,9S,10R)-4,5-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 11415799
(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
(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
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
1-[(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 169208823
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 175946704
4-methoxy-17-methyl-5-(3-methylsulfonylazetidin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 175946701
(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
(1S,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698185
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 628652
N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C(OC)C(=O)[C@H]2[C@H]3Cc4cc(OC)c(OC)cc4[C@@]2(CCN3C)C1.
What is the InChIKey of (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?
The InChIKey is WDSOILMKWXUDGC-CFCCAZDESA-N. The full InChI is InChI=1S/C21H27NO5/c1-22-7-6-21-11-17(26-4)20(27-5)19(23)18(21)14(22)8-12-9-15(24-2)16(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3/t14-,18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162996565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).