3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride

C69H104Cl3N7O17 — CID 158416413

About 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride

3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride (PubChem CID 158416413) has the molecular formula C69H104Cl3N7O17 and a molecular weight of 1409.98 g/mol. Its IUPAC name is 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride
• PubChem CID: 158416413
• Molecular Formula: C69H104Cl3N7O17
• Molecular Weight: 1409.98 g/mol
• Exact Mass: 1407.66
• IUPAC Name: 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride
• SMILES: C=CCCC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.Cl.NCCC(=O)Cl.[Cl-].[NH3+]CCC(=O)[O-]
• InChI: InChI=1S/C32H44N2O7.C31H45N3O7.C3H6ClNO.C3H7NO2.2ClH/c1-8-9-13-23-24-14-18(2)15-27(40-7)28(36)21(5)16-22(6)30(41-32(33)39)19(3)11-10-12-20(4)31(38)34-25(29(24)37)17-26(23)35;1-8-12-33-26-22-13-17(2)14-25(40-7)27(36)20(5)15-21(6)29(41-31(32)39)18(3)10-9-11-19(4)30(38)34-23(28(22)37)16-24(26)35;4-3(6)1-2-5;4-2-1-3(5)6;;/h8,10-12,16-19,21,27-28,30,36H,1,9,13-15H2,2-7H3,(H2,33,39)(H,34,38);8-11,15-18,20,25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1-2,5H2;1-2,4H2,(H,5,6);2*1H/b11-10-,20-12+,22-16+;10-9-,19-11+,21-15+;;;;/t18-,19+,21+,27+,28-,30-;17-,18+,20+,25+,27-,29-;;;;/m11..../s1
• InChIKey: WDSMNDFZFNCTHI-YEVJKSBJSA-N
• XLogP: 2.85
• TPSA: 423.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.98
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride?

The IUPAC name of 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride (CID 158416413) is 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride.

What is the SMILES notation for 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride?

The canonical SMILES for 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride is C=CCCC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.Cl.NCCC(=O)Cl.[Cl-].[NH3+]CCC(=O)[O-].

What is the InChIKey of 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride?

The InChIKey is WDSMNDFZFNCTHI-YEVJKSBJSA-N. The full InChI is InChI=1S/C32H44N2O7.C31H45N3O7.C3H6ClNO.C3H7NO2.2ClH/c1-8-9-13-23-24-14-18(2)15-27(40-7)28(36)21(5)16-22(6)30(41-32(33)39)19(3)11-10-12-20(4)31(38)34-25(29(24)37)17-26(23)35;1-8-12-33-26-22-13-17(2)14-25(40-7)27(36)20(5)15-21(6)29(41-31(32)39)18(3)10-9-11-19(4)30(38)34-23(28(22)37)16-24(26)35;4-3(6)1-2-5;4-2-1-3(5)6;;/h8,10-12,16-19,21,27-28,30,36H,1,9,13-15H2,2-7H3,(H2,33,39)(H,34,38);8-11,15-18,20,25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1-2,5H2;1-2,4H2,(H,5,6);2*1H/b11-10-,20-12+,22-16+;10-9-,19-11+,21-15+;;;;/t18-,19+,21+,27+,28-,30-;17-,18+,20+,25+,27-,29-;;;;/m11..../s1.

What are the key properties of 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride?

3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride has a molecular weight of 1409.98 g/mol, XLogP of 2.85, 14 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropanoyl chloride;3-azaniumylpropanoate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;chloride;hydrochloride is sourced from PubChem (CID 158416413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).