2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

C46H77NO17 — CID 162863807

About 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde (PubChem CID 162863807) has the molecular formula C46H77NO17 and a molecular weight of 916.11 g/mol. Its IUPAC name is 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
• PubChem CID: 162863807
• Molecular Formula: C46H77NO17
• Molecular Weight: 916.11 g/mol
• Exact Mass: 915.52
• IUPAC Name: 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C)C(OC3CC(C)(O)C(O)C(C)O3)C(C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@]2(C)O[C@@H]2C1COC1OC(C)C(O)C(OC)C1OC
• InChI: InChI=1S/C46H77NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16-17,23-30,32-33,35-44,50,52-54H,13,15,18-22H2,1-12H3/b16-14+/t23-,24+,25?,26?,27?,28+,29?,30?,32-,33-,35?,36?,37?,38-,39?,40?,41?,42?,43-,44?,45?,46-/m1/s1
• InChIKey: KZXDKUWSAVUSKI-DSNBECCFSA-N
• XLogP: 2.07
• TPSA: 230.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.11
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde?

The IUPAC name of 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde (CID 162863807) is 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde.

What is the SMILES notation for 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde?

The canonical SMILES for 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C)C(OC3CC(C)(O)C(O)C(C)O3)C(C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@]2(C)O[C@@H]2C1COC1OC(C)C(O)C(OC)C1OC.

What is the InChIKey of 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde?

The InChIKey is KZXDKUWSAVUSKI-DSNBECCFSA-N. The full InChI is InChI=1S/C46H77NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16-17,23-30,32-33,35-44,50,52-54H,13,15,18-22H2,1-12H3/b16-14+/t23-,24+,25?,26?,27?,28+,29?,30?,32-,33-,35?,36?,37?,38-,39?,40?,41?,42?,43-,44?,45?,46-/m1/s1.

What are the key properties of 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde?

2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde has a molecular weight of 916.11 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde is sourced from PubChem (CID 162863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).