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

C74H83N3O12 — CID 158483453

About (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 158483453) has the molecular formula C74H83N3O12 and a molecular weight of 1206.49 g/mol. Its IUPAC name is (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
• PubChem CID: 158483453
• Molecular Formula: C74H83N3O12
• Molecular Weight: 1206.49 g/mol
• Exact Mass: 1205.60
• IUPAC Name: (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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(CCN3)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(C)c4[C@]2(CCN3C(=O)c2cc(C)cc(C)c2)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C(=O)c2cc(C)cc(C)c2)CC1=O
• InChI: InChI=1S/C28H31NO4.C27H29NO5.C19H23NO3/c1-16-10-17(2)12-20(11-16)27(31)29-9-8-28-15-23(30)25(33-5)14-21(28)22(29)13-19-6-7-24(32-4)18(3)26(19)28;1-15-9-16(2)11-18(10-15)26(31)28-8-7-27-14-21(29)23(33-4)13-19(27)20(28)12-17-5-6-22(32-3)25(30)24(17)27;1-11-16(22-2)5-4-12-8-14-13-9-17(23-3)15(21)10-19(13,18(11)12)6-7-20-14/h6-7,10-12,14,21-22H,8-9,13,15H2,1-5H3;5-6,9-11,13,19-20,30H,7-8,12,14H2,1-4H3;4-5,9,13-14,20H,6-8,10H2,1-3H3/t21?,22-,28+;19?,20-,27+;13?,14-,19+/m000/s1
• InChIKey: HHUNDJPZCAVPOP-OXNUBYRXSA-N
• XLogP: 10.57
• TPSA: 179.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.49
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 158483453) is (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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(CCN3)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(C)c4[C@]2(CCN3C(=O)c2cc(C)cc(C)c2)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C(=O)c2cc(C)cc(C)c2)CC1=O.

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

The InChIKey is HHUNDJPZCAVPOP-OXNUBYRXSA-N. The full InChI is InChI=1S/C28H31NO4.C27H29NO5.C19H23NO3/c1-16-10-17(2)12-20(11-16)27(31)29-9-8-28-15-23(30)25(33-5)14-21(28)22(29)13-19-6-7-24(32-4)18(3)26(19)28;1-15-9-16(2)11-18(10-15)26(31)28-8-7-27-14-21(29)23(33-4)13-19(27)20(28)12-17-5-6-22(32-3)25(30)24(17)27;1-11-16(22-2)5-4-12-8-14-13-9-17(23-3)15(21)10-19(13,18(11)12)6-7-20-14/h6-7,10-12,14,21-22H,8-9,13,15H2,1-5H3;5-6,9-11,13,19-20,30H,7-8,12,14H2,1-4H3;4-5,9,13-14,20H,6-8,10H2,1-3H3/t21?,22-,28+;19?,20-,27+;13?,14-,19+/m000/s1.

What are the key properties of (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-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-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 1206.49 g/mol, XLogP of 10.57, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 158483453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).