[(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate

C47H62N6O5 — CID 158976240

About [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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 158976240) has the molecular formula C47H62N6O5 and a molecular weight of 791.05 g/mol. Its IUPAC name is [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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: 158976240
• Molecular Formula: C47H62N6O5
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.48
• IUPAC Name: [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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]3c4[nH]c5ccc(OC(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13
• InChI: InChI=1S/C26H36N4O3.C21H26N2O2/c1-5-18-12-17-13-22-24(18)29(15-17)10-8-20-21-14-19(33-16(2)31)6-7-23(21)30(25(20)22)26(32)27-9-11-28(3)4;1-3-14-8-13-9-18-20-16(6-7-23(11-13)21(14)18)17-10-15(25-12(2)24)4-5-19(17)22-20/h6-7,14,17-18,22,24H,5,8-13,15H2,1-4H3,(H,27,32);4-5,10,13-14,18,21-22H,3,6-9,11H2,1-2H3/t17-,18-,22+,24?;13-,14-,18-,21?/m00/s1
• InChIKey: JOKVWWFJNVLMTI-HYDRNJFJSA-N
• XLogP: 7.30
• TPSA: 112.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate (CID 158976240) is [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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]3c4[nH]c5ccc(OC(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(C)=O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.

What is the InChIKey of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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 JOKVWWFJNVLMTI-HYDRNJFJSA-N. The full InChI is InChI=1S/C26H36N4O3.C21H26N2O2/c1-5-18-12-17-13-22-24(18)29(15-17)10-8-20-21-14-19(33-16(2)31)6-7-23(21)30(25(20)22)26(32)27-9-11-28(3)4;1-3-14-8-13-9-18-20-16(6-7-23(11-13)21(14)18)17-10-15(25-12(2)24)4-5-19(17)22-20/h6-7,14,17-18,22,24H,5,8-13,15H2,1-4H3,(H,27,32);4-5,10,13-14,18,21-22H,3,6-9,11H2,1-2H3/t17-,18-,22+,24?;13-,14-,18-,21?/m00/s1.

What are the key properties of [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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 791.05 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,15S,17S)-3-[2-(dimethylamino)ethylcarbamoyl]-17-ethyl-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-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 158976240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).