bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

C48H60N2O4 — CID 21457891

About bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (PubChem CID 21457891) has the molecular formula C48H60N2O4 and a molecular weight of 729.02 g/mol. Its IUPAC name is bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

Molecular Properties

• Compound Name: bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• PubChem CID: 21457891
• Molecular Formula: C48H60N2O4
• Molecular Weight: 729.02 g/mol
• Exact Mass: 728.46
• IUPAC Name: bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• SMILES: C#CCN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@H]2[C@H](C4)N(CC#C)CC5)cc13
• InChI: InChI=1S/C48H60N2O4/c1-3-27-49-29-25-47-23-13-11-15-39(47)43(49)31-35-19-21-37(33-41(35)47)53-45(51)17-9-7-5-6-8-10-18-46(52)54-38-22-20-36-32-44-40-16-12-14-24-48(40,42(36)34-38)26-30-50(44)28-4-2/h1-2,19-22,33-34,39-40,43-44H,5-18,23-32H2/t39-,40-,43-,44-,47+,48+/m0/s1
• InChIKey: CMJNSGDVJLNRPB-YPIUOIENSA-N
• XLogP: 8.70
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.02
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The IUPAC name of bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (CID 21457891) is bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

What is the SMILES notation for bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The canonical SMILES for bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is C#CCN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@H]2[C@H](C4)N(CC#C)CC5)cc13.

What is the InChIKey of bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The InChIKey is CMJNSGDVJLNRPB-YPIUOIENSA-N. The full InChI is InChI=1S/C48H60N2O4/c1-3-27-49-29-25-47-23-13-11-15-39(47)43(49)31-35-19-21-37(33-41(35)47)53-45(51)17-9-7-5-6-8-10-18-46(52)54-38-22-20-36-32-44-40-16-12-14-24-48(40,42(36)34-38)26-30-50(44)28-4-2/h1-2,19-22,33-34,39-40,43-44H,5-18,23-32H2/t39-,40-,43-,44-,47+,48+/m0/s1.

What are the key properties of bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate has a molecular weight of 729.02 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is sourced from PubChem (CID 21457891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).