3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane

C70H128Cl2N4O23 — CID 157074072

About 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane

3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane (PubChem CID 157074072) has the molecular formula C70H128Cl2N4O23 and a molecular weight of 1464.70 g/mol. Its IUPAC name is 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane.

Molecular Properties

• Compound Name: 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane
• PubChem CID: 157074072
• Molecular Formula: C70H128Cl2N4O23
• Molecular Weight: 1464.70 g/mol
• Exact Mass: 1462.83
• IUPAC Name: 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane
• SMILES: C.C.C=CC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O.O=C(Cl)CCCl
• InChI: InChI=1S/C33H58N2O11.C32H58N2O11.C3H4Cl2O.2CH4/c1-13-23-33(9,41)27(38)21(7)34-29(39)17(3)16-32(8,42-12)28(46-31-25(37)22(35(10)11)15-18(4)43-31)19(5)26(45-24(36)14-2)20(6)30(40)44-23;1-13-23-32(9,40)26(37)20(6)33-28(38)16(2)15-31(8,41-12)27(18(4)24(36)19(5)29(39)44-23)45-30-25(43-21(7)35)22(34(10)11)14-17(3)42-30;4-2-1-3(5)6;;/h14,17-23,25-28,31,37-38,41H,2,13,15-16H2,1,3-12H3,(H,34,39);16-20,22-27,30,36-37,40H,13-15H2,1-12H3,(H,33,38);1-2H2;2*1H4/t17-,18-,19+,20-,21-,22+,23-,25+,26+,27-,28-,31+,32-,33-;16-,17-,18+,19-,20-,22+,23-,24+,25+,26-,27-,30+,31-,32-;;;/m11.../s1
• InChIKey: ACTNNGFYNNZQPU-BDMYHJNASA-N
• XLogP: 5.59
• TPSA: 363.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane?

The IUPAC name of 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane (CID 157074072) is 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane.

What is the SMILES notation for 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane?

The canonical SMILES for 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane is C.C.C=CC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O.O=C(Cl)CCCl.

What is the InChIKey of 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane?

The InChIKey is ACTNNGFYNNZQPU-BDMYHJNASA-N. The full InChI is InChI=1S/C33H58N2O11.C32H58N2O11.C3H4Cl2O.2CH4/c1-13-23-33(9,41)27(38)21(7)34-29(39)17(3)16-32(8,42-12)28(46-31-25(37)22(35(10)11)15-18(4)43-31)19(5)26(45-24(36)14-2)20(6)30(40)44-23;1-13-23-32(9,40)26(37)20(6)33-28(38)16(2)15-31(8,41-12)27(18(4)24(36)19(5)29(39)44-23)45-30-25(43-21(7)35)22(34(10)11)14-17(3)42-30;4-2-1-3(5)6;;/h14,17-23,25-28,31,37-38,41H,2,13,15-16H2,1,3-12H3,(H,34,39);16-20,22-27,30,36-37,40H,13-15H2,1-12H3,(H,33,38);1-2H2;2*1H4/t17-,18-,19+,20-,21-,22+,23-,25+,26+,27-,28-,31+,32-,33-;16-,17-,18+,19-,20-,22+,23-,24+,25+,26-,27-,30+,31-,32-;;;/m11.../s1.

What are the key properties of 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane?

3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane has a molecular weight of 1464.70 g/mol, XLogP of 5.59, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane is sourced from PubChem (CID 157074072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).