2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide

C110H146N16O24 — CID 158477641

About 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide

2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide (PubChem CID 158477641) has the molecular formula C110H146N16O24 and a molecular weight of 2076.47 g/mol. Its IUPAC name is 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide
• PubChem CID: 158477641
• Molecular Formula: C110H146N16O24
• Molecular Weight: 2076.47 g/mol
• Exact Mass: 2075.07
• IUPAC Name: 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1C(C2)C2NC(Cc3cc(C)c(OC)c(O)c32)[C@@H]1O.COc1c(C)cc2c(c1O)C1C3Cc4cc(C)c(OC)c(O)c4C(CNC(=O)C(C)N)N3C(O)C(C2)N1C.COc1c(C)cc2c(c1O)C1C3Cc4cc(C)c(OC)c(O)c4C(CNC(=O)C(C)N)N3CC(C2)N1C.COc1c(C)cc2c(c1O)C1NC(C2)C(O)N2C(CNC(=O)C(C)N)c3c(cc(C)c(OC)c3O)CC12
• InChI: InChI=1S/C28H38N4O6.C28H38N4O5.C27H34N4O7.C27H36N4O6/c1-12-7-15-9-17-22-21-16(8-13(2)26(38-6)24(21)34)10-18(31(22)4)28(36)32(17)19(11-30-27(35)14(3)29)20(15)23(33)25(12)37-5;1-13-7-16-9-18-12-32-19(23(31(18)4)22(16)25(34)27(13)37-6)10-17-8-14(2)26(36-5)24(33)21(17)20(32)11-30-28(35)15(3)29;1-10-6-13-7-15-27(36)31-16(20(30-15)18(13)22(33)24(10)37-4)8-14-19(17(31)9-29-26(35)12(3)28)23(34)25(38-5)11(2)21(14)32;1-11-6-14-8-16-27(35)31-17(21(30-16)20(14)23(33)25(11)37-5)9-15-7-12(2)24(36-4)22(32)19(15)18(31)10-29-26(34)13(3)28/h7-8,14,17-19,22,28,33-34,36H,9-11,29H2,1-6H3,(H,30,35);7-8,15,18-20,23,33-34H,9-12,29H2,1-6H3,(H,30,35);6,12,15-17,20,27,30,33,36H,7-9,28H2,1-5H3,(H,29,35);6-7,13,16-18,21,27,30,32-33,35H,8-10,28H2,1-5H3,(H,29,34)/t;;12?,15?,16?,17?,20?,27-;/m..0./s1
• InChIKey: HHCZMTPVIPLBIX-IIEVMZNGSA-N
• XLogP: 4.39
• TPSA: 574.26 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide?

The IUPAC name of 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide (CID 158477641) is 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide.

What is the SMILES notation for 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide?

The canonical SMILES for 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide is COC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1C(C2)C2NC(Cc3cc(C)c(OC)c(O)c32)[C@@H]1O.COc1c(C)cc2c(c1O)C1C3Cc4cc(C)c(OC)c(O)c4C(CNC(=O)C(C)N)N3C(O)C(C2)N1C.COc1c(C)cc2c(c1O)C1C3Cc4cc(C)c(OC)c(O)c4C(CNC(=O)C(C)N)N3CC(C2)N1C.COc1c(C)cc2c(c1O)C1NC(C2)C(O)N2C(CNC(=O)C(C)N)c3c(cc(C)c(OC)c3O)CC12.

What is the InChIKey of 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide?

The InChIKey is HHCZMTPVIPLBIX-IIEVMZNGSA-N. The full InChI is InChI=1S/C28H38N4O6.C28H38N4O5.C27H34N4O7.C27H36N4O6/c1-12-7-15-9-17-22-21-16(8-13(2)26(38-6)24(21)34)10-18(31(22)4)28(36)32(17)19(11-30-27(35)14(3)29)20(15)23(33)25(12)37-5;1-13-7-16-9-18-12-32-19(23(31(18)4)22(16)25(34)27(13)37-6)10-17-8-14(2)26(36-5)24(33)21(17)20(32)11-30-28(35)15(3)29;1-10-6-13-7-15-27(36)31-16(20(30-15)18(13)22(33)24(10)37-4)8-14-19(17(31)9-29-26(35)12(3)28)23(34)25(38-5)11(2)21(14)32;1-11-6-14-8-16-27(35)31-17(21(30-16)20(14)23(33)25(11)37-5)9-15-7-12(2)24(36-4)22(32)19(15)18(31)10-29-26(34)13(3)28/h7-8,14,17-19,22,28,33-34,36H,9-11,29H2,1-6H3,(H,30,35);7-8,15,18-20,23,33-34H,9-12,29H2,1-6H3,(H,30,35);6,12,15-17,20,27,30,33,36H,7-9,28H2,1-5H3,(H,29,35);6-7,13,16-18,21,27,30,32-33,35H,8-10,28H2,1-5H3,(H,29,34)/t;;12?,15?,16?,17?,20?,27-;/m..0./s1.

What are the key properties of 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide?

2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide has a molecular weight of 2076.47 g/mol, XLogP of 4.39, 20 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(12S)-12,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide;2-amino-N-[(8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide;2-amino-N-[(8,12,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl)methyl]propanamide is sourced from PubChem (CID 158477641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).