tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate

C38H42N2O8 — CID 142859241

About tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate

tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate (PubChem CID 142859241) has the molecular formula C38H42N2O8 and a molecular weight of 654.76 g/mol. Its IUPAC name is tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate
• PubChem CID: 142859241
• Molecular Formula: C38H42N2O8
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.29
• IUPAC Name: tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate
• SMILES: COC1=Cc2c(oc(=O)c3c2c(-c2ccc(OC(C)C)c(OC)c2)c2c4cccc(NC(=O)OC(C)(C)C)c4ccn23)CC1OC(C)C
• InChI: InChI=1S/C38H42N2O8/c1-20(2)45-27-14-13-22(17-29(27)43-8)32-33-25-18-30(44-9)31(46-21(3)4)19-28(25)47-36(41)35(33)40-16-15-23-24(34(32)40)11-10-12-26(23)39-37(42)48-38(5,6)7/h10-18,20-21,31H,19H2,1-9H3,(H,39,42)
• InChIKey: NJWFXUXWDWBGQI-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 109.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate?

The IUPAC name of tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate (CID 142859241) is tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate is COC1=Cc2c(oc(=O)c3c2c(-c2ccc(OC(C)C)c(OC)c2)c2c4cccc(NC(=O)OC(C)(C)C)c4ccn23)CC1OC(C)C.

What is the InChIKey of tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate?

The InChIKey is NJWFXUXWDWBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O8/c1-20(2)45-27-14-13-22(17-29(27)43-8)32-33-25-18-30(44-9)31(46-21(3)4)19-28(25)47-36(41)35(33)40-16-15-23-24(34(32)40)11-10-12-26(23)39-37(42)48-38(5,6)7/h10-18,20-21,31H,19H2,1-9H3,(H,39,42).

What are the key properties of tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate?

tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate has a molecular weight of 654.76 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate is sourced from PubChem (CID 142859241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).