[(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate

C50H65N3O21S — CID 10843764

About [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate

[(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate (PubChem CID 10843764) has the molecular formula C50H65N3O21S and a molecular weight of 1076.14 g/mol. Its IUPAC name is [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate
• PubChem CID: 10843764
• Molecular Formula: C50H65N3O21S
• Molecular Weight: 1076.14 g/mol
• Exact Mass: 1075.38
• IUPAC Name: [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)COC(=O)C[C@H](N)C([NH3+])=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CS(=O)(=O)[O-]
• InChI: InChI=1S/C49H61N3O18.CH4O3S/c1-24-29(66-43(61)37(67-33(56)22-64-32(55)19-28(50)41(51)59)35(26-15-11-9-12-16-26)52-44(62)70-45(3,4)5)21-49(63)40(68-42(60)27-17-13-10-14-18-27)38-47(8,39(58)36(57)34(24)46(49,6)7)30(54)20-31-48(38,23-65-31)69-25(2)53;1-5(2,3)4/h9-18,28-31,35-38,40,54,57,63H,19-23,50H2,1-8H3,(H2,51,59)(H,52,62);1H3,(H,2,3,4)/t28-,29-,30-,31+,35-,36+,37+,38-,40-,47+,48-,49+;/m0./s1
• InChIKey: GZXYLDGCLXPRJM-JVGWOTPLSA-N
• XLogP: 0.00
• TPSA: 384.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.14
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate?

The IUPAC name of [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate (CID 10843764) is [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate.

What is the SMILES notation for [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate?

The canonical SMILES for [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)COC(=O)C[C@H](N)C([NH3+])=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CS(=O)(=O)[O-].

What is the InChIKey of [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate?

The InChIKey is GZXYLDGCLXPRJM-JVGWOTPLSA-N. The full InChI is InChI=1S/C49H61N3O18.CH4O3S/c1-24-29(66-43(61)37(67-33(56)22-64-32(55)19-28(50)41(51)59)35(26-15-11-9-12-16-26)52-44(62)70-45(3,4)5)21-49(63)40(68-42(60)27-17-13-10-14-18-27)38-47(8,39(58)36(57)34(24)46(49,6)7)30(54)20-31-48(38,23-65-31)69-25(2)53;1-5(2,3)4/h9-18,28-31,35-38,40,54,57,63H,19-23,50H2,1-8H3,(H2,51,59)(H,52,62);1H3,(H,2,3,4)/t28-,29-,30-,31+,35-,36+,37+,38-,40-,47+,48-,49+;/m0./s1.

What are the key properties of [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate?

[(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate has a molecular weight of 1076.14 g/mol, XLogP of 0.00, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-amino-4-oxobutanoyl]azanium;methanesulfonate is sourced from PubChem (CID 10843764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).