9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

C58H66N6O10 — CID 90752025

About 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (PubChem CID 90752025) has the molecular formula C58H66N6O10 and a molecular weight of 1007.20 g/mol. Its IUPAC name is 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.

Molecular Properties

• Compound Name: 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
• PubChem CID: 90752025
• Molecular Formula: C58H66N6O10
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.48
• IUPAC Name: 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
• SMILES: COc1cc2cc(C(O)NCCCC(C)(Cc3c4c(cc5c3ncc3c6cc(OC)c(OC)cc6c(C(=O)NCCCC(C)(C)N(C)C)cc53)OCO4)N(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
• InChI: InChI=1S/C58H66N6O10/c1-57(2,63(4)5)14-12-16-59-55(65)38-20-34-37-24-51-54(74-31-73-51)41(53(37)62-28-42(34)36-23-48(70-11)47(69-10)22-35(36)38)27-58(3,64(6)7)15-13-17-60-56(66)40-18-32-19-45(67-8)46(68-9)21-33(32)43-29-61-44-26-50-49(71-30-72-50)25-39(44)52(40)43/h18-26,28-29,56,60,66H,12-17,27,30-31H2,1-11H3,(H,59,65)
• InChIKey: BPTZSCOVFAPPOL-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 167.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.20
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The IUPAC name of 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (CID 90752025) is 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.

What is the SMILES notation for 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The canonical SMILES for 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is COc1cc2cc(C(O)NCCCC(C)(Cc3c4c(cc5c3ncc3c6cc(OC)c(OC)cc6c(C(=O)NCCCC(C)(C)N(C)C)cc53)OCO4)N(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.

What is the InChIKey of 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The InChIKey is BPTZSCOVFAPPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N6O10/c1-57(2,63(4)5)14-12-16-59-55(65)38-20-34-37-24-51-54(74-31-73-51)41(53(37)62-28-42(34)36-23-48(70-11)47(69-10)22-35(36)38)27-58(3,64(6)7)15-13-17-60-56(66)40-18-32-19-45(67-8)46(68-9)21-33(32)43-29-61-44-26-50-49(71-30-72-50)25-39(44)52(40)43/h18-26,28-29,56,60,66H,12-17,27,30-31H2,1-11H3,(H,59,65).

What are the key properties of 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide has a molecular weight of 1007.20 g/mol, XLogP of 9.66, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-yl)-hydroxymethyl]amino]-2-(dimethylamino)-2-methylpentyl]-N-[4-(dimethylamino)-4-methylpentyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is sourced from PubChem (CID 90752025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).