methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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

C46H34N12O3 — CID 23251132

About methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 23251132) has the molecular formula C46H34N12O3 and a molecular weight of 802.86 g/mol. Its IUPAC name is methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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: 23251132
• Molecular Formula: C46H34N12O3
• Molecular Weight: 802.86 g/mol
• Exact Mass: 802.29
• IUPAC Name: methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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: COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C2=CCC(C#N)(C#N)C(C#N)(C#N)C24C)c(C2CC(C#N)(C#N)C2(C#N)C#N)c3C)[C@H]1C
• InChI: InChI=1S/C46H34N12O3/c1-23-26(6-7-37(60)61-5)40-27-10-35(59)39-25(3)32(58-41(27)39)12-33-28-8-9-43(15-47,16-48)46(21-53,22-54)42(28,4)36(56-33)13-34-38(24(2)31(55-34)11-30(23)57-40)29-14-44(17-49,18-50)45(29,19-51)20-52/h8,11-13,23,26,29,55,58H,6-7,9-10,14H2,1-5H3/b30-11-,31-11-,32-12-,33-12-,34-13-,36-13-,40-27-/t23-,26-,29?,42?/m0/s1
• InChIKey: UIYTVIIPERDMFV-NJVGQJFNSA-N
• XLogP: 6.88
• TPSA: 291.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.86
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 23251132) is methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C2=CCC(C#N)(C#N)C(C#N)(C#N)C24C)c(C2CC(C#N)(C#N)C2(C#N)C#N)c3C)[C@H]1C.

What is the InChIKey of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 UIYTVIIPERDMFV-NJVGQJFNSA-N. The full InChI is InChI=1S/C46H34N12O3/c1-23-26(6-7-37(60)61-5)40-27-10-35(59)39-25(3)32(58-41(27)39)12-33-28-8-9-43(15-47,16-48)46(21-53,22-54)42(28,4)36(56-33)13-34-38(24(2)31(55-34)11-30(23)57-40)29-14-44(17-49,18-50)45(29,19-51)20-52/h8,11-13,23,26,29,55,58H,6-7,9-10,14H2,1-5H3/b30-11-,31-11-,32-12-,33-12-,34-13-,36-13-,40-27-/t23-,26-,29?,42?/m0/s1.

What are the key properties of methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 802.86 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(11S,12S)-22,22,23,23-tetracyano-12,16,21,30-tetramethyl-7-oxo-17-(2,2,3,3-tetracyanocyclobutyl)-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 23251132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).