(1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C44H75N3O14 — CID 140539853

About (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 140539853) has the molecular formula C44H75N3O14 and a molecular weight of 870.09 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 140539853
• Molecular Formula: C44H75N3O14
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.52
• IUPAC Name: (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: C=CCO/N=C(\N)C1C(=O)O[C@@]2(C)C1C(C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](OC1OC(C)CC(N(C)C)C1O)[C@@H](C)[C@@H](OC1CC(C)(OC)C(O)C(C)O1)[C@@H](C)C(=O)O[C@H]2CC
• InChI: InChI=1S/C44H75N3O14/c1-16-18-55-46-38(45)31-32-24(5)33(48)22(3)20-43(10,54-15)37(60-41-34(49)28(47(12)13)19-23(4)56-41)25(6)35(59-30-21-42(9,53-14)36(50)27(8)57-30)26(7)39(51)58-29(17-2)44(32,11)61-40(31)52/h16,22-32,34-37,41,49-50H,1,17-21H2,2-15H3,(H2,45,46)/t22-,23?,24?,25+,26-,27?,28?,29+,30?,31?,32?,34?,35-,36?,37-,41?,42?,43-,44-/m1/s1
• InChIKey: HALLBIHNOLUIAG-YWTLNRBKSA-N
• XLogP: 3.35
• TPSA: 216.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 140539853) is (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is C=CCO/N=C(\N)C1C(=O)O[C@@]2(C)C1C(C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](OC1OC(C)CC(N(C)C)C1O)[C@@H](C)[C@@H](OC1CC(C)(OC)C(O)C(C)O1)[C@@H](C)C(=O)O[C@H]2CC.

What is the InChIKey of (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is HALLBIHNOLUIAG-YWTLNRBKSA-N. The full InChI is InChI=1S/C44H75N3O14/c1-16-18-55-46-38(45)31-32-24(5)33(48)22(3)20-43(10,54-15)37(60-41-34(49)28(47(12)13)19-23(4)56-41)25(6)35(59-30-21-42(9,53-14)36(50)27(8)57-30)26(7)39(51)58-29(17-2)44(32,11)61-40(31)52/h16,22-32,34-37,41,49-50H,1,17-21H2,2-15H3,(H2,45,46)/t22-,23?,24?,25+,26-,27?,28?,29+,30?,31?,32?,34?,35-,36?,37-,41?,42?,43-,44-/m1/s1.

What are the key properties of (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 870.09 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7S,8R,9R,11R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-N'-prop-2-enoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 140539853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).