tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

C158H204N16O5 — CID 158312418

About tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol) (PubChem CID 158312418) has the molecular formula C158H204N16O5 and a molecular weight of 2407.48 g/mol. Its IUPAC name is tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol).

Molecular Properties

• Compound Name: tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)
• PubChem CID: 158312418
• Molecular Formula: C158H204N16O5
• Molecular Weight: 2407.48 g/mol
• Exact Mass: 2405.62
• IUPAC Name: tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(C)ccc5n4C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)C13
• InChI: InChI=1S/C21H28N2.2C20H26N2O.2C20H26N2.3C19H24N2O/c1-4-15-10-14-11-18-20(15)23(12-14)8-7-16-17-9-13(2)5-6-19(17)22(3)21(16)18;2*1-3-13-8-12-9-17-19(13)22(11-12)7-6-15-16-10-14(23)4-5-18(16)21(2)20(15)17;2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;3*1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h5-6,9,14-15,18,20H,4,7-8,10-12H2,1-3H3;2*4-5,10,12-13,17,19,23H,3,6-9,11H2,1-2H3;2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3*3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t14-,15-,18+,20?;2*12-,13-,17+,19?;2*13-,14-,17-,20?;3*11-,12-,16-,19?/m00000000/s1
• InChIKey: GNVMBEFWUMBJFR-QLKKNLGGSA-N
• XLogP: 30.91
• TPSA: 220.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2407.48
LogP ≤ 5	30.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)?

The IUPAC name of tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol) (CID 158312418) is tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol).

What is the SMILES notation for tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)?

The canonical SMILES for tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol) is CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(C)ccc5n4C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)C13.

What is the InChIKey of tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)?

The InChIKey is GNVMBEFWUMBJFR-QLKKNLGGSA-N. The full InChI is InChI=1S/C21H28N2.2C20H26N2O.2C20H26N2.3C19H24N2O/c1-4-15-10-14-11-18-20(15)23(12-14)8-7-16-17-9-13(2)5-6-19(17)22(3)21(16)18;2*1-3-13-8-12-9-17-19(13)22(11-12)7-6-15-16-10-14(23)4-5-18(16)21(2)20(15)17;2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;3*1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h5-6,9,14-15,18,20H,4,7-8,10-12H2,1-3H3;2*4-5,10,12-13,17,19,23H,3,6-9,11H2,1-2H3;2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3*3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t14-,15-,18+,20?;2*12-,13-,17+,19?;2*13-,14-,17-,20?;3*11-,12-,16-,19?/m00000000/s1.

What are the key properties of tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)?

tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol) has a molecular weight of 2407.48 g/mol, XLogP of 30.91, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris((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-ol);(1R,15S,17S)-17-ethyl-3,7-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;bis((1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);bis((1R,15S,17S)-17-ethyl-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol) is sourced from PubChem (CID 158312418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).