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

C45H56N2O7 — CID 158914068

About (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 158914068) has the molecular formula C45H56N2O7 and a molecular weight of 736.95 g/mol. Its IUPAC name is (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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: 158914068
• Molecular Formula: C45H56N2O7
• Molecular Weight: 736.95 g/mol
• Exact Mass: 736.41
• IUPAC Name: (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CCN3CC2CC2)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3CC2CC2)CC1=O
• InChI: InChI=1S/C23H29NO3.C22H27NO4/c1-14-20(26-2)7-6-16-10-18-17-11-21(27-3)19(25)12-23(17,22(14)16)8-9-24(18)13-15-4-5-15;1-26-18-6-5-14-9-16-15-10-19(27-2)17(24)11-22(15,20(14)21(18)25)7-8-23(16)12-13-3-4-13/h6-7,11,15,17-18H,4-5,8-10,12-13H2,1-3H3;5-6,10,13,15-16,25H,3-4,7-9,11-12H2,1-2H3/t17?,18-,23+;15?,16-,22+/m00/s1
• InChIKey: JGZVAFWYCSMGIV-UHSSOHIGSA-N
• XLogP: 6.20
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.95
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 158914068) is (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CCN3CC2CC2)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3CC2CC2)CC1=O.

What is the InChIKey of (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 JGZVAFWYCSMGIV-UHSSOHIGSA-N. The full InChI is InChI=1S/C23H29NO3.C22H27NO4/c1-14-20(26-2)7-6-16-10-18-17-11-21(27-3)19(25)12-23(17,22(14)16)8-9-24(18)13-15-4-5-15;1-26-18-6-5-14-9-16-15-10-19(27-2)17(24)11-22(15,20(14)21(18)25)7-8-23(16)12-13-3-4-13/h6-7,11,15,17-18H,4-5,8-10,12-13H2,1-3H3;5-6,10,13,15-16,25H,3-4,7-9,11-12H2,1-2H3/t17?,18-,23+;15?,16-,22+/m00/s1.

What are the key properties of (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 736.95 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-17-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 158914068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).