N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide

C31H33N3O6 — CID 176877351

About N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide

N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide (PubChem CID 176877351) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
• PubChem CID: 176877351
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)c3c1c2[C@H](NC(=O)C1(CO)CCC1)CC3
• InChI: InChI=1S/C31H33N3O6/c1-4-31(39)20-11-23-26-18(12-34(23)27(36)19(20)13-40-29(31)38)25-21(33-28(37)30(14-35)8-5-9-30)7-6-17-16(3)15(2)10-22(32-26)24(17)25/h10-11,21,35,39H,4-9,12-14H2,1-3H3,(H,33,37)/t21-,31+/m1/s1
• InChIKey: XBXUKMGFVUKYDQ-UKPGIYTDSA-N
• XLogP: 2.96
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide (CID 176877351) is N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)c3c1c2[C@H](NC(=O)C1(CO)CCC1)CC3.

What is the InChIKey of N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?

The InChIKey is XBXUKMGFVUKYDQ-UKPGIYTDSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-4-31(39)20-11-23-26-18(12-34(23)27(36)19(20)13-40-29(31)38)25-21(33-28(37)30(14-35)8-5-9-30)7-6-17-16(3)15(2)10-22(32-26)24(17)25/h10-11,21,35,39H,4-9,12-14H2,1-3H3,(H,33,37)/t21-,31+/m1/s1.

What are the key properties of N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?

N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23R)-10-ethyl-10-hydroxy-18,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 176877351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).