tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H42N2O6 — CID 110144557

About tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 110144557) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 110144557
• Molecular Formula: C28H42N2O6
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]3O[C@@H]21
• InChI: InChI=1S/C28H42N2O6/c1-16(2)22(29-26(32)36-27(3,4)5)25(31)30-13-12-20-17(15-30)14-19-23(34-20)18-10-9-11-21(33-8)24(18)35-28(19,6)7/h9-11,16-17,19-20,22-23H,12-15H2,1-8H3,(H,29,32)/t17-,19+,20+,22+,23-/m0/s1
• InChIKey: NBBOVKIOBVJMKW-JOCFFJSCSA-N
• XLogP: 4.71
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 110144557) is tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]3O[C@@H]21.

What is the InChIKey of tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NBBOVKIOBVJMKW-JOCFFJSCSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-16(2)22(29-26(32)36-27(3,4)5)25(31)30-13-12-20-17(15-30)14-19-23(34-20)18-10-9-11-21(33-8)24(18)35-28(19,6)7/h9-11,16-17,19-20,22-23H,12-15H2,1-8H3,(H,29,32)/t17-,19+,20+,22+,23-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 502.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 110144557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).