11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C62H21N3O18 — CID 158088206

IUPAC11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILES[C-]#[N+]c1c2cc3c(=O)oc(=O)c3cc2c(C)c2cc3c(=O)oc(=O)c3cc12.[C-]#[N+]c1cc2c3c(c(C)cc4c3c1C(=O)OC4=O)C(=O)OC2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C26H9NO6.C20H7NO6.C16H5NO6/c1-9-7-14-18-12(23(28)32-25(14)30)6-4-11-20-16(27-2)8-15-19-13(24(29)33-26(15)31)5-3-10(22(19)20)17(9)21(11)18;1-7-8-3-12-14(19(24)26-17(12)22)5-10(8)16(21-2)11-6-15-13(4-9(7)11)18(23)27-20(15)25;1-5-3-6-11-10-7(14(19)22-15(20)9(5)10)4-8(17-2)12(11)16(21)23-13(6)18/h3-8H,1H3;3-6H,1H3;3-4H,1H3
InChIKeyFNTRVEHIFPNSPZ-UHFFFAOYSA-N
MW1095.85 g/mol
LogP10.20
Rot. Bonds

About 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 158088206) has the molecular formula C62H21N3O18 and a molecular weight of 1095.85 g/mol. Its IUPAC name is 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID158088206
Molecular FormulaC62H21N3O18
Molecular Weight1095.85 g/mol
Exact Mass1095.08
IUPAC Name11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILES[C-]#[N+]c1c2cc3c(=O)oc(=O)c3cc2c(C)c2cc3c(=O)oc(=O)c3cc12.[C-]#[N+]c1cc2c3c(c(C)cc4c3c1C(=O)OC4=O)C(=O)OC2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C26H9NO6.C20H7NO6.C16H5NO6/c1-9-7-14-18-12(23(28)32-25(14)30)6-4-11-20-16(27-2)8-15-19-13(24(29)33-26(15)31)5-3-10(22(19)20)17(9)21(11)18;1-7-8-3-12-14(19(24)26-17(12)22)5-10(8)16(21-2)11-6-15-13(4-9(7)11)18(23)27-20(15)25;1-5-3-6-11-10-7(14(19)22-15(20)9(5)10)4-8(17-2)12(11)16(21)23-13(6)18/h3-8H,1H3;3-6H,1H3;3-4H,1H3
InChIKeyFNTRVEHIFPNSPZ-UHFFFAOYSA-N
XLogP10.20
TPSA281.12 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.85
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 158088206) is 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is [C-]#[N+]c1c2cc3c(=O)oc(=O)c3cc2c(C)c2cc3c(=O)oc(=O)c3cc12.[C-]#[N+]c1cc2c3c(c(C)cc4c3c1C(=O)OC4=O)C(=O)OC2=O.[C-]#[N+]c1cc2c3c(ccc4c5c(C)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O.
What is the InChIKey of 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is FNTRVEHIFPNSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9NO6.C20H7NO6.C16H5NO6/c1-9-7-14-18-12(23(28)32-25(14)30)6-4-11-20-16(27-2)8-15-19-13(24(29)33-26(15)31)5-3-10(22(19)20)17(9)21(11)18;1-7-8-3-12-14(19(24)26-17(12)22)5-10(8)16(21-2)11-6-15-13(4-9(7)11)18(23)27-20(15)25;1-5-3-6-11-10-7(14(19)22-15(20)9(5)10)4-8(17-2)12(11)16(21)23-13(6)18/h3-8H,1H3;3-6H,1H3;3-4H,1H3.
What are the key properties of 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 1095.85 g/mol, XLogP of 10.20, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 11-isocyano-22-methyl-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;2-isocyano-12-methyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone;2-isocyano-9-methyl-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 158088206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).