tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate

C47H58N2O10 — CID 167631384

About tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate

tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate (PubChem CID 167631384) has the molecular formula C47H58N2O10 and a molecular weight of 810.98 g/mol. Its IUPAC name is tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate
• PubChem CID: 167631384
• Molecular Formula: C47H58N2O10
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.41
• IUPAC Name: tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](CC(=O)CN)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C47H58N2O10/c1-44(2,3)58-40(55)16-13-30(21-34(52)25-48)42(56)49-32-8-6-7-28(20-32)19-27-9-11-29(12-10-27)43-57-39-23-36-35-15-14-31-22-33(51)17-18-45(31,4)41(35)37(53)24-46(36,5)47(39,59-43)38(54)26-50/h6-12,17-18,20,22,30,35-37,39,41,43,50,53H,13-16,19,21,23-26,48H2,1-5H3,(H,49,56)/t30-,35+,36+,37+,39-,41-,43-,45+,46+,47-/m1/s1
• InChIKey: RUZLMHNSSRYRDU-SPHBESCISA-N
• XLogP: 5.47
• TPSA: 191.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate?

The IUPAC name of tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate (CID 167631384) is tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate.

What is the SMILES notation for tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate?

The canonical SMILES for tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate is CC(C)(C)OC(=O)CC[C@H](CC(=O)CN)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate?

The InChIKey is RUZLMHNSSRYRDU-SPHBESCISA-N. The full InChI is InChI=1S/C47H58N2O10/c1-44(2,3)58-40(55)16-13-30(21-34(52)25-48)42(56)49-32-8-6-7-28(20-32)19-27-9-11-29(12-10-27)43-57-39-23-36-35-15-14-31-22-33(51)17-18-45(31,4)41(35)37(53)24-46(36,5)47(39,59-43)38(54)26-50/h6-12,17-18,20,22,30,35-37,39,41,43,50,53H,13-16,19,21,23-26,48H2,1-5H3,(H,49,56)/t30-,35+,36+,37+,39-,41-,43-,45+,46+,47-/m1/s1.

What are the key properties of tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate?

tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate has a molecular weight of 810.98 g/mol, XLogP of 5.47, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-7-amino-4-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-6-oxoheptanoate is sourced from PubChem (CID 167631384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).