methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate

C39H32N8O3 — CID 102304088

About methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate

methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate (PubChem CID 102304088) has the molecular formula C39H32N8O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate
• PubChem CID: 102304088
• Molecular Formula: C39H32N8O3
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.26
• IUPAC Name: methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C1C6=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C39H32N8O3/c1-6-22-19(2)26-12-27-20(3)23(7-8-33(49)50-5)36(46-27)25-11-32(48)34-21(4)28(47-37(25)34)13-30-24-9-10-38(15-40,16-41)39(17-42,18-43)35(24)31(45-30)14-29(22)44-26/h6,9,12-14,20,23,35,44,47H,1,7-8,10-11H2,2-5H3/b26-12-,27-12-,28-13-,29-14-,30-13-,31-14-,36-25-/t20-,23-,35?/m0/s1
• InChIKey: AXXXOAIEVBAFNJ-GTHRBZCBSA-N
• XLogP: 6.79
• TPSA: 195.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate?

The IUPAC name of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate (CID 102304088) is methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate.

What is the SMILES notation for methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate?

The canonical SMILES for methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate is C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C1C6=CCC(C#N)(C#N)C1(C#N)C#N)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate?

The InChIKey is AXXXOAIEVBAFNJ-GTHRBZCBSA-N. The full InChI is InChI=1S/C39H32N8O3/c1-6-22-19(2)26-12-27-20(3)23(7-8-33(49)50-5)36(46-27)25-11-32(48)34-21(4)28(47-37(25)34)13-30-24-9-10-38(15-40,16-41)39(17-42,18-43)35(24)31(45-30)14-29(22)44-26/h6,9,12-14,20,23,35,44,47H,1,7-8,10-11H2,2-5H3/b26-12-,27-12-,28-13-,29-14-,30-13-,31-14-,36-25-/t20-,23-,35?/m0/s1.

What are the key properties of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate?

methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate has a molecular weight of 660.74 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(11S,12S)-22,22,23,23-tetracyano-17-ethenyl-12,16,30-trimethyl-7-oxo-4,27,28,29-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.05,9.021,26]triaconta-1,3(30),5,9,13(29),14,16,18,20(27),25-decaen-11-yl]propanoate is sourced from PubChem (CID 102304088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).