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

C41H50N2O8 — CID 162010769

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

(1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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 (PubChem CID 162010769) has the molecular formula C41H50N2O8 and a molecular weight of 698.86 g/mol. Its IUPAC name is (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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.

Molecular Properties

• Compound Name: (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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
• PubChem CID: 162010769
• Molecular Formula: C41H50N2O8
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.36
• IUPAC Name: (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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
• SMILES: COC1=CC2[C@@H]3Cc4ccc(OC)c(C)c4[C@]2(CCN3CC(C)=O)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
• InChI: InChI=1S/C22H27NO4.C19H23NO4/c1-13(24)12-23-8-7-22-11-18(25)20(27-4)10-16(22)17(23)9-15-5-6-19(26-3)14(2)21(15)22;1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h5-6,10,16-17H,7-9,11-12H2,1-4H3;4-5,9,12-13,22H,6-8,10H2,1-3H3/t16?,17-,22+;12?,13-,19+/m00/s1
• InChIKey: YTLCYAYCBSPXMK-GJDHQXBESA-N
• XLogP: 4.60
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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?

The IUPAC name of (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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 162010769) is (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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.

What is the SMILES notation for (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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?

The canonical SMILES for (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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 is COC1=CC2[C@@H]3Cc4ccc(OC)c(C)c4[C@]2(CCN3CC(C)=O)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O.

What is the InChIKey of (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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?

The InChIKey is YTLCYAYCBSPXMK-GJDHQXBESA-N. The full InChI is InChI=1S/C22H27NO4.C19H23NO4/c1-13(24)12-23-8-7-22-11-18(25)20(27-4)10-16(22)17(23)9-15-5-6-19(26-3)14(2)21(15)22;1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h5-6,10,16-17H,7-9,11-12H2,1-4H3;4-5,9,12-13,22H,6-8,10H2,1-3H3/t16?,17-,22+;12?,13-,19+/m00/s1.

What are the key properties of (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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?

(1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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 has a molecular weight of 698.86 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-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 is sourced from PubChem (CID 162010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).