acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane

C51H82Cl2N4O12S — CID 142312029

About acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane

acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane (PubChem CID 142312029) has the molecular formula C51H82Cl2N4O12S and a molecular weight of 1046.21 g/mol. Its IUPAC name is acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane.

Molecular Properties

• Compound Name: acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane
• PubChem CID: 142312029
• Molecular Formula: C51H82Cl2N4O12S
• Molecular Weight: 1046.21 g/mol
• Exact Mass: 1044.50
• IUPAC Name: acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane
• SMILES: C.CC.CC=O.CCl.COc1cc2cc(c1Cl)N(C)C(=O)CC(C)C1OC1CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)CCSC(CC=O)C(=O)N(C)CC1CCCCC1
• InChI: InChI=1S/C26H33ClN2O6.C19H32N2O5S.C2H4O.C2H6.CH3Cl.CH4/c1-15-7-5-6-8-26(32)14-18(34-25(31)28-26)13-21-24(35-21)16(2)10-22(30)29(3)19-11-17(9-15)12-20(33-4)23(19)27;1-14(19(25)26)21(3)17(23)10-12-27-16(9-11-22)18(24)20(2)13-15-7-5-4-6-8-15;1-2-3;2*1-2;/h5-7,11-12,16,18,21,24,32H,8-10,13-14H2,1-4H3,(H,28,31);11,14-16H,4-10,12-13H2,1-3H3,(H,25,26);2H,1H3;1-2H3;1H3;1H4/b6-5+,15-7+;;;;;/t16?,18?,21?,24?,26-;14-,16?;;;;/m10..../s1
• InChIKey: PRIVUFMYBDCXKZ-VCVZVCEKSA-N
• XLogP: 8.89
• TPSA: 212.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.21
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane?

The IUPAC name of acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane (CID 142312029) is acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane.

What is the SMILES notation for acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane?

The canonical SMILES for acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane is C.CC.CC=O.CCl.COc1cc2cc(c1Cl)N(C)C(=O)CC(C)C1OC1CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)CCSC(CC=O)C(=O)N(C)CC1CCCCC1.

What is the InChIKey of acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane?

The InChIKey is PRIVUFMYBDCXKZ-VCVZVCEKSA-N. The full InChI is InChI=1S/C26H33ClN2O6.C19H32N2O5S.C2H4O.C2H6.CH3Cl.CH4/c1-15-7-5-6-8-26(32)14-18(34-25(31)28-26)13-21-24(35-21)16(2)10-22(30)29(3)19-11-17(9-15)12-20(33-4)23(19)27;1-14(19(25)26)21(3)17(23)10-12-27-16(9-11-22)18(24)20(2)13-15-7-5-4-6-8-15;1-2-3;2*1-2;/h5-7,11-12,16,18,21,24,32H,8-10,13-14H2,1-4H3,(H,28,31);11,14-16H,4-10,12-13H2,1-3H3,(H,25,26);2H,1H3;1-2H3;1H3;1H4/b6-5+,15-7+;;;;;/t16?,18?,21?,24?,26-;14-,16?;;;;/m10..../s1.

What are the key properties of acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane?

acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane has a molecular weight of 1046.21 g/mol, XLogP of 8.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane is sourced from PubChem (CID 142312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).