acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid

C37H52ClN3O9S — CID 143747923

About acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid

acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid (PubChem CID 143747923) has the molecular formula C37H52ClN3O9S and a molecular weight of 750.35 g/mol. Its IUPAC name is acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid
• PubChem CID: 143747923
• Molecular Formula: C37H52ClN3O9S
• Molecular Weight: 750.35 g/mol
• Exact Mass: 749.31
• IUPAC Name: acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid
• SMILES: C#C.COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.CSCCC(=O)N(C)[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H35ClN2O6.C8H15NO3S.C2H2/c1-16-8-6-7-10-27(33)15-21(35-25(32)29-27)17(2)24-26(3,36-24)11-9-22(31)30(4)19-13-18(12-16)14-20(34-5)23(19)28;1-6(8(11)12)9(2)7(10)4-5-13-3;1-2/h6-8,13-14,17,21,24,33H,9-12,15H2,1-5H3,(H,29,32);6H,4-5H2,1-3H3,(H,11,12);1-2H/b7-6+,16-8+;;/t17-,21+,24+,26+,27-;6-;/m10./s1
• InChIKey: MSZOEYMHQIWJCU-WOFKJLQTSA-N
• XLogP: 5.44
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.35
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid?

The IUPAC name of acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid (CID 143747923) is acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid.

What is the SMILES notation for acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid?

The canonical SMILES for acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid is C#C.COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.CSCCC(=O)N(C)[C@@H](C)C(=O)O.

What is the InChIKey of acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid?

The InChIKey is MSZOEYMHQIWJCU-WOFKJLQTSA-N. The full InChI is InChI=1S/C27H35ClN2O6.C8H15NO3S.C2H2/c1-16-8-6-7-10-27(33)15-21(35-25(32)29-27)17(2)24-26(3,36-24)11-9-22(31)30(4)19-13-18(12-16)14-20(34-5)23(19)28;1-6(8(11)12)9(2)7(10)4-5-13-3;1-2/h6-8,13-14,17,21,24,33H,9-12,15H2,1-5H3,(H,29,32);6H,4-5H2,1-3H3,(H,11,12);1-2H/b7-6+,16-8+;;/t17-,21+,24+,26+,27-;6-;/m10./s1.

What are the key properties of acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid?

acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid has a molecular weight of 750.35 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 143747923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).