(2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide

C42H50N2O8 — CID 157062965

About (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide

(2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide (PubChem CID 157062965) has the molecular formula C42H50N2O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide
• PubChem CID: 157062965
• Molecular Formula: C42H50N2O8
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.36
• IUPAC Name: (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide
• SMILES: C[C@H](N)C(=O)C[C@@H](C)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/C42H50N2O8/c1-23(16-33(47)24(2)43)38(50)44-29-7-5-6-26(18-29)17-25-8-10-27(11-9-25)39-51-36-20-32-31-13-12-28-19-30(46)14-15-40(28,3)37(31)34(48)21-41(32,4)42(36,52-39)35(49)22-45/h5-11,14-15,18-19,23-24,31-32,34,36-37,39,45,48H,12-13,16-17,20-22,43H2,1-4H3,(H,44,50)/t23-,24+,31+,32+,34+,36-,37-,39-,40+,41+,42-/m1/s1
• InChIKey: IQBNTXMFPNFANZ-OGVFKWINSA-N
• XLogP: 4.76
• TPSA: 165.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide?

The IUPAC name of (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide (CID 157062965) is (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide is C[C@H](N)C(=O)C[C@@H](C)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 (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide?

The InChIKey is IQBNTXMFPNFANZ-OGVFKWINSA-N. The full InChI is InChI=1S/C42H50N2O8/c1-23(16-33(47)24(2)43)38(50)44-29-7-5-6-26(18-29)17-25-8-10-27(11-9-25)39-51-36-20-32-31-13-12-28-19-30(46)14-15-40(28,3)37(31)34(48)21-41(32,4)42(36,52-39)35(49)22-45/h5-11,14-15,18-19,23-24,31-32,34,36-37,39,45,48H,12-13,16-17,20-22,43H2,1-4H3,(H,44,50)/t23-,24+,31+,32+,34+,36-,37-,39-,40+,41+,42-/m1/s1.

What are the key properties of (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide?

(2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide has a molecular weight of 710.87 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[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]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 157062965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).