(1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

C44H56N6O5 — CID 157285887

About (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

(1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (PubChem CID 157285887) has the molecular formula C44H56N6O5 and a molecular weight of 748.97 g/mol. Its IUPAC name is (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.

Molecular Properties

• Compound Name: (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
• PubChem CID: 157285887
• Molecular Formula: C44H56N6O5
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.43
• IUPAC Name: (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)NC)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NC)CCN(C2)C13
• InChI: InChI=1S/C23H29N3O3.C21H27N3O2/c1-4-15-9-14-10-19-21(15)25(12-14)8-7-17-18-11-16(29-13(2)27)5-6-20(18)26(22(17)19)23(28)24-3;1-3-13-8-12-9-17-19(13)23(11-12)7-6-15-16-10-14(25)4-5-18(16)24(20(15)17)21(26)22-2/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3,(H,24,28);4-5,10,12-13,17,19,25H,3,6-9,11H2,1-2H3,(H,22,26)/t14-,15-,19+,21?;12-,13-,17+,19?/m00/s1
• InChIKey: BAFODXHELIMBPF-ZWMVHUFISA-N
• XLogP: 6.81
• TPSA: 121.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?

The IUPAC name of (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (CID 157285887) is (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate.

What is the SMILES notation for (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?

The canonical SMILES for (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)NC)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NC)CCN(C2)C13.

What is the InChIKey of (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?

The InChIKey is BAFODXHELIMBPF-ZWMVHUFISA-N. The full InChI is InChI=1S/C23H29N3O3.C21H27N3O2/c1-4-15-9-14-10-19-21(15)25(12-14)8-7-17-18-11-16(29-13(2)27)5-6-20(18)26(22(17)19)23(28)24-3;1-3-13-8-12-9-17-19(13)23(11-12)7-6-15-16-10-14(25)4-5-18(16)24(20(15)17)21(26)22-2/h5-6,11,14-15,19,21H,4,7-10,12H2,1-3H3,(H,24,28);4-5,10,12-13,17,19,25H,3,6-9,11H2,1-2H3,(H,22,26)/t14-,15-,19+,21?;12-,13-,17+,19?/m00/s1.

What are the key properties of (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate?

(1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate has a molecular weight of 748.97 g/mol, XLogP of 6.81, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,17S)-17-ethyl-7-hydroxy-N-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;[(1R,15S,17S)-17-ethyl-3-(methylcarbamoyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate is sourced from PubChem (CID 157285887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).