[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride

C74H115Cl3N8O19 — CID 160926356

About [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride

[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride (PubChem CID 160926356) has the molecular formula C74H115Cl3N8O19 and a molecular weight of 1527.13 g/mol. Its IUPAC name is [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride.

Molecular Properties

• Compound Name: [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride
• PubChem CID: 160926356
• Molecular Formula: C74H115Cl3N8O19
• Molecular Weight: 1527.13 g/mol
• Exact Mass: 1524.73
• IUPAC Name: [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride
• SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C[C@@H](OC)/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[C@@H](OC)/C=C\C=C(/C)C(=O)N2.C[N+](C)(C)CC(=O)Cl.C[N+](C)(C)CC(=O)[O-].[Cl-].[Cl-]
• InChI: InChI=1S/C32H47N3O8.C32H45N3O8.C5H11ClNO.C5H11NO2.2ClH/c2*1-8-12-34-28-23-13-18(2)14-27(42-7)29(37)21(5)15-20(4)26(43-32(33)40)16-22(41-6)11-9-10-19(3)31(39)35-24(30(23)38)17-25(28)36;1-7(2,3)4-5(6)8;1-6(2,3)4-5(7)8;;/h8-11,15,17-18,21-22,26-27,29,34,36-38H,1,12-14,16H2,2-7H3,(H2,33,40)(H,35,39);8-11,15,17-18,21-22,26-27,29,34,37H,1,12-14,16H2,2-7H3,(H2,33,40)(H,35,39);2*4H2,1-3H3;2*1H/q;;+1;;;/p-1/b2*11-9-,19-10+,20-15+;;;;/t2*18-,21+,22+,26-,27+,29-;;;;/m11..../s1
• InChIKey: QBSTYFVJDSWCNF-GIVMVTAOSA-M
• XLogP: -0.83
• TPSA: 400.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.13
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride?

The IUPAC name of [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride (CID 160926356) is [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride.

What is the SMILES notation for [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride?

The canonical SMILES for [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride is C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C[C@@H](OC)/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[C@@H](OC)/C=C\C=C(/C)C(=O)N2.C[N+](C)(C)CC(=O)Cl.C[N+](C)(C)CC(=O)[O-].[Cl-].[Cl-].

What is the InChIKey of [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride?

The InChIKey is QBSTYFVJDSWCNF-GIVMVTAOSA-M. The full InChI is InChI=1S/C32H47N3O8.C32H45N3O8.C5H11ClNO.C5H11NO2.2ClH/c2*1-8-12-34-28-23-13-18(2)14-27(42-7)29(37)21(5)15-20(4)26(43-32(33)40)16-22(41-6)11-9-10-19(3)31(39)35-24(30(23)38)17-25(28)36;1-7(2,3)4-5(6)8;1-6(2,3)4-5(7)8;;/h8-11,15,17-18,21-22,26-27,29,34,36-38H,1,12-14,16H2,2-7H3,(H2,33,40)(H,35,39);8-11,15,17-18,21-22,26-27,29,34,37H,1,12-14,16H2,2-7H3,(H2,33,40)(H,35,39);2*4H2,1-3H3;2*1H/q;;+1;;;/p-1/b2*11-9-,19-10+,20-15+;;;;/t2*18-,21+,22+,26-,27+,29-;;;;/m11..../s1.

What are the key properties of [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride?

[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride has a molecular weight of 1527.13 g/mol, XLogP of -0.83, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14,21,23-trihydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3-oxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19(23),20-hexaen-20-yl]-prop-2-enylazanium;(2-chloro-2-oxoethyl)-trimethylazanium;[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-20-(prop-2-enylamino)-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-10-yl] carbamate;2-(trimethylazaniumyl)acetate;dichloride is sourced from PubChem (CID 160926356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).