acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol

C59H103N3O13 — CID 177342195

About acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol

acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol (PubChem CID 177342195) has the molecular formula C59H103N3O13 and a molecular weight of 1062.48 g/mol. Its IUPAC name is acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol.

Molecular Properties

• Compound Name: acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
• PubChem CID: 177342195
• Molecular Formula: C59H103N3O13
• Molecular Weight: 1062.48 g/mol
• Exact Mass: 1061.75
• IUPAC Name: acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
• SMILES: C=C.C=C1COC(CC(C2CCOCC2=C)C23C[C@@H](O)C(O2)[C@@H]2OC4CCC(CC(=O)CC5C[C@@H](C)O[C@H]5C)OC4C(O3)C2C)C1.CC.CC(O)CO.CC=O.CCC.CNC(C)C=O.CNc1ccc(CN)cc1
• InChI: InChI=1S/C35H52O9.C8H12N2.C4H9NO.C3H8O2.C3H8.C2H4O.C2H6.C2H4/c1-18-10-26(39-16-18)14-28(27-8-9-38-17-19(27)2)35-15-29(37)33(44-35)31-21(4)32(43-35)34-30(42-31)7-6-25(41-34)13-24(36)12-23-11-20(3)40-22(23)5;1-10-8-4-2-7(6-9)3-5-8;1-4(3-6)5-2;1-3(5)2-4;1-3-2;1-2-3;2*1-2/h20-23,25-34,37H,1-2,6-17H2,3-5H3;2-5,10H,6,9H2,1H3;3-5H,1-2H3;3-5H,2H2,1H3;3H2,1-2H3;2H,1H3;1-2H3;1-2H2/t20-,21?,22+,23?,25?,26?,27?,28?,29-,30?,31-,32?,33?,34?,35?;;;;;;;/m1......./s1
• InChIKey: HLXNHHRRFLURQL-OKKGAKJVSA-N
• XLogP: 8.08
• TPSA: 226.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.48
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol?

The IUPAC name of acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol (CID 177342195) is acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol.

What is the SMILES notation for acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol?

The canonical SMILES for acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol is C=C.C=C1COC(CC(C2CCOCC2=C)C23C[C@@H](O)C(O2)[C@@H]2OC4CCC(CC(=O)CC5C[C@@H](C)O[C@H]5C)OC4C(O3)C2C)C1.CC.CC(O)CO.CC=O.CCC.CNC(C)C=O.CNc1ccc(CN)cc1.

What is the InChIKey of acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol?

The InChIKey is HLXNHHRRFLURQL-OKKGAKJVSA-N. The full InChI is InChI=1S/C35H52O9.C8H12N2.C4H9NO.C3H8O2.C3H8.C2H4O.C2H6.C2H4/c1-18-10-26(39-16-18)14-28(27-8-9-38-17-19(27)2)35-15-29(37)33(44-35)31-21(4)32(43-35)34-30(42-31)7-6-25(41-34)13-24(36)12-23-11-20(3)40-22(23)5;1-10-8-4-2-7(6-9)3-5-8;1-4(3-6)5-2;1-3(5)2-4;1-3-2;1-2-3;2*1-2/h20-23,25-34,37H,1-2,6-17H2,3-5H3;2-5,10H,6,9H2,1H3;3-5H,1-2H3;3-5H,2H2,1H3;3H2,1-2H3;2H,1H3;1-2H3;1-2H2/t20-,21?,22+,23?,25?,26?,27?,28?,29-,30?,31-,32?,33?,34?,35?;;;;;;;/m1......./s1.

What are the key properties of acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol?

acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol has a molecular weight of 1062.48 g/mol, XLogP of 8.08, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol is sourced from PubChem (CID 177342195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).