tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate

C42H49NO9 — CID 167275441

About tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate

tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate (PubChem CID 167275441) has the molecular formula C42H49NO9 and a molecular weight of 711.85 g/mol. Its IUPAC name is tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate
• PubChem CID: 167275441
• Molecular Formula: C42H49NO9
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.34
• IUPAC Name: tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(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)c2c1OCC2
• InChI: InChI=1S/C42H49NO9/c1-39(2,3)52-38(48)43-31-13-10-25(28-15-17-49-36(28)31)18-23-6-8-24(9-7-23)37-50-34-20-30-29-12-11-26-19-27(45)14-16-40(26,4)35(29)32(46)21-41(30,5)42(34,51-37)33(47)22-44/h6-10,13-14,16,19,29-30,32,34-35,37,44,46H,11-12,15,17-18,20-22H2,1-5H3,(H,43,48)/t29-,30-,32-,34+,35+,37+,40-,41-,42+/m0/s1
• InChIKey: OWVUSYBBIBMBCG-PSFUDMOLSA-N
• XLogP: 6.16
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate (CID 167275441) is tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(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)c2c1OCC2.

What is the InChIKey of tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate?

The InChIKey is OWVUSYBBIBMBCG-PSFUDMOLSA-N. The full InChI is InChI=1S/C42H49NO9/c1-39(2,3)52-38(48)43-31-13-10-25(28-15-17-49-36(28)31)18-23-6-8-24(9-7-23)37-50-34-20-30-29-12-11-26-19-27(45)14-16-40(26,4)35(29)32(46)21-41(30,5)42(34,51-37)33(47)22-44/h6-10,13-14,16,19,29-30,32,34-35,37,44,46H,11-12,15,17-18,20-22H2,1-5H3,(H,43,48)/t29-,30-,32-,34+,35+,37+,40-,41-,42+/m0/s1.

What are the key properties of tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate?

tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate has a molecular weight of 711.85 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[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]-2,3-dihydro-1-benzofuran-7-yl]carbamate is sourced from PubChem (CID 167275441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).