2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide

C30H40N4O6 — CID 90920220

About 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide

2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide (PubChem CID 90920220) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide
• PubChem CID: 90920220
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide
• SMILES: CCOc1c(C)cc2c(c1O)C1C3=Cc4c(O)c(C)c(OCC)c(O)c4C(CNC(=O)C(C)N)N3CC(C2)N1C
• InChI: InChI=1S/C30H40N4O6/c1-7-39-28-14(3)9-17-10-18-13-34-20(24(33(18)6)22(17)26(28)36)11-19-23(21(34)12-32-30(38)16(5)31)27(37)29(40-8-2)15(4)25(19)35/h9,11,16,18,21,24,35-37H,7-8,10,12-13,31H2,1-6H3,(H,32,38)
• InChIKey: POUVBSNOUHHSOO-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 140.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide?

The IUPAC name of 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide (CID 90920220) is 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide.

What is the SMILES notation for 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide?

The canonical SMILES for 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide is CCOc1c(C)cc2c(c1O)C1C3=Cc4c(O)c(C)c(OCC)c(O)c4C(CNC(=O)C(C)N)N3CC(C2)N1C.

What is the InChIKey of 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide?

The InChIKey is POUVBSNOUHHSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-7-39-28-14(3)9-17-10-18-13-34-20(24(33(18)6)22(17)26(28)36)11-19-23(21(34)12-32-30(38)16(5)31)27(37)29(40-8-2)15(4)25(19)35/h9,11,16,18,21,24,35-37H,7-8,10,12-13,31H2,1-6H3,(H,32,38).

What are the key properties of 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide?

2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide has a molecular weight of 552.67 g/mol, XLogP of 2.99, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(7,18-diethoxy-5,8,19-trihydroxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl)methyl]propanamide is sourced from PubChem (CID 90920220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).