8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium

C127H122N11O12+ — CID 163539968

About 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium

8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium (PubChem CID 163539968) has the molecular formula C127H122N11O12+ and a molecular weight of 1994.44 g/mol. Its IUPAC name is 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium.

Molecular Properties

• Compound Name: 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium
• PubChem CID: 163539968
• Molecular Formula: C127H122N11O12+
• Molecular Weight: 1994.44 g/mol
• Exact Mass: 1992.93
• IUPAC Name: 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium
• SMILES: C=C1C=CC=C(CN2CCC3=C(Cc4cc(OC)ccc43)C2=C)C1=O.C=C1c2[nH]c3cc(C)ccc3c2CCN1CC1=CC=C/C(=[O+]\C)C1=O.COC1=CC2C=C(CN3CCC4=c5ccc(C)cc5=NC4=C3CC3C=C(C)C(=O)C(=C3)CN3CCC4=c5ccc(OC)cc5=NC4=C3C2)C1=O.COc1ccc2c(c1)=NC1=C3Cc4cc(c(O)c(OC)c4)CN4CCC5=c6ccc(C)cc6=NC5=C4Cc4cc(C)c(O)c(c4)CN3CCC=21
• InChI: InChI=1S/2C42H40N4O4.C22H21NO2.C21H21N2O2/c2*1-23-5-7-30-32-9-12-46-22-28-16-26(19-38(50-4)42(28)48)18-37-40-33(31-8-6-29(49-3)20-35(31)44-40)10-11-45(37)21-27-15-25(14-24(2)41(27)47)17-36(46)39(32)43-34(30)13-23;1-14-5-4-6-16(22(14)24)13-23-10-9-20-19-8-7-18(25-3)11-17(19)12-21(20)15(23)2;1-13-7-8-16-17-9-10-23(14(2)20(17)22-18(16)11-13)12-15-5-4-6-19(25-3)21(15)24/h5-8,13-16,19-20,47-48H,9-12,17-18,21-22H2,1-4H3;5-8,13-16,19-20,25-26H,9-12,17-18,21-22H2,1-4H3;4-8,11H,1-2,9-10,12-13H2,3H3;4-8,11,22H,2,9-10,12H2,1,3H3/q;;;+1
• InChIKey: FAGPXOIZBRKUDE-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 250.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.44
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium?

The IUPAC name of 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium (CID 163539968) is 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium.

What is the SMILES notation for 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium?

The canonical SMILES for 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium is C=C1C=CC=C(CN2CCC3=C(Cc4cc(OC)ccc43)C2=C)C1=O.C=C1c2[nH]c3cc(C)ccc3c2CCN1CC1=CC=C/C(=[O+]\C)C1=O.COC1=CC2C=C(CN3CCC4=c5ccc(C)cc5=NC4=C3CC3C=C(C)C(=O)C(=C3)CN3CCC4=c5ccc(OC)cc5=NC4=C3C2)C1=O.COc1ccc2c(c1)=NC1=C3Cc4cc(c(O)c(OC)c4)CN4CCC5=c6ccc(C)cc6=NC5=C4Cc4cc(C)c(O)c(c4)CN3CCC=21.

What is the InChIKey of 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium?

The InChIKey is FAGPXOIZBRKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H40N4O4.C22H21NO2.C21H21N2O2/c2*1-23-5-7-30-32-9-12-46-22-28-16-26(19-38(50-4)42(28)48)18-37-40-33(31-8-6-29(49-3)20-35(31)44-40)10-11-45(37)21-27-15-25(14-24(2)41(27)47)17-36(46)39(32)43-34(30)13-23;1-14-5-4-6-16(22(14)24)13-23-10-9-20-19-8-7-18(25-3)11-17(19)12-21(20)15(23)2;1-13-7-8-16-17-9-10-23(14(2)20(17)22-18(16)11-13)12-15-5-4-6-19(25-3)21(15)24/h5-8,13-16,19-20,47-48H,9-12,17-18,21-22H2,1-4H3;5-8,13-16,19-20,25-26H,9-12,17-18,21-22H2,1-4H3;4-8,11H,1-2,9-10,12-13H2,3H3;4-8,11,22H,2,9-10,12H2,1,3H3/q;;;+1.

What are the key properties of 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium?

8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium has a molecular weight of 1994.44 g/mol, XLogP of 14.91, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-1(41),3,5,7,9,11,17,19,21(42),23,25,27,29,31,37,39-hexadecaene-18,38-diol;8,39-dimethoxy-19,28-dimethyl-5,15,25,35-tetrazanonacyclo[35.3.1.117,21.03,15.04,12.06,11.023,35.024,32.026,31]dotetraconta-3,5,7,9,11,17(42),19,23,25,27,29,31,37(41),39-tetradecaene-18,38-dione;2-[(7-methoxy-1-methylidene-4,9-dihydro-3H-indeno[2,1-c]pyridin-2-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-one;methyl-[5-[(7-methyl-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)methyl]-6-oxocyclohexa-2,4-dien-1-ylidene]oxidanium is sourced from PubChem (CID 163539968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).