14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione

C54H44N2O8 — CID 153311791

About 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione

14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione (PubChem CID 153311791) has the molecular formula C54H44N2O8 and a molecular weight of 848.95 g/mol. Its IUPAC name is 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione.

Molecular Properties

• Compound Name: 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
• PubChem CID: 153311791
• Molecular Formula: C54H44N2O8
• Molecular Weight: 848.95 g/mol
• Exact Mass: 848.31
• IUPAC Name: 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
• SMILES: COc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OC)cc1CC4)C(=O)N(CCN1C(=O)c2c4c(c5c(c2C1=O)CCc1cc(CO)ccc1-5)-c1ccc(CO)cc1CC4)C3=O
• InChI: InChI=1S/C54H44N2O8/c1-63-33-9-17-37-31(23-33)7-15-41-45(37)46-38-18-10-34(64-2)24-32(38)8-16-42(46)50-49(41)53(61)56(54(50)62)20-19-55-51(59)47-39-13-5-29-21-27(25-57)3-11-35(29)43(39)44-36-12-4-28(26-58)22-30(36)6-14-40(44)48(47)52(55)60/h3-4,9-12,17-18,21-24,57-58H,5-8,13-16,19-20,25-26H2,1-2H3
• InChIKey: MPBDCNICVVPJNJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.95
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?

The IUPAC name of 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione (CID 153311791) is 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione.

What is the SMILES notation for 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?

The canonical SMILES for 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione is COc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OC)cc1CC4)C(=O)N(CCN1C(=O)c2c4c(c5c(c2C1=O)CCc1cc(CO)ccc1-5)-c1ccc(CO)cc1CC4)C3=O.

What is the InChIKey of 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?

The InChIKey is MPBDCNICVVPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2O8/c1-63-33-9-17-37-31(23-33)7-15-41-45(37)46-38-18-10-34(64-2)24-32(38)8-16-42(46)50-49(41)53(61)56(54(50)62)20-19-55-51(59)47-39-13-5-29-21-27(25-57)3-11-35(29)43(39)44-36-12-4-28(26-58)22-30(36)6-14-40(44)48(47)52(55)60/h3-4,9-12,17-18,21-24,57-58H,5-8,13-16,19-20,25-26H2,1-2H3.

What are the key properties of 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?

14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione has a molecular weight of 848.95 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(6,22-dimethoxy-13,15-dioxo-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)ethyl]-6,22-bis(hydroxymethyl)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione is sourced from PubChem (CID 153311791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).