(1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione

C41H65N3O9 — CID 11491122

About (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione

(1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (PubChem CID 11491122) has the molecular formula C41H65N3O9 and a molecular weight of 743.98 g/mol. Its IUPAC name is (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione.

Molecular Properties

• Compound Name: (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
• PubChem CID: 11491122
• Molecular Formula: C41H65N3O9
• Molecular Weight: 743.98 g/mol
• Exact Mass: 743.47
• IUPAC Name: (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione
• SMILES: C=C1CO[C@]2(C)C(CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]3O[C@@H](C)CC(N(C)C)[C@@H]3O)C(C)(OCCNCCc3ccccn3)CC(C)C(=O)C(C)C12
• InChI: InChI=1S/C41H65N3O9/c1-12-32-41(9)33(25(3)23-50-41)27(5)34(45)24(2)22-40(8,49-20-19-42-18-16-30-15-13-14-17-43-30)37(28(6)35(46)29(7)38(48)52-32)53-39-36(47)31(44(10)11)21-26(4)51-39/h13-15,17,24,26-29,31-33,36-37,39,42,47H,3,12,16,18-23H2,1-2,4-11H3/t24?,26-,27?,28-,29+,31?,32?,33?,36-,37+,39+,40?,41+/m0/s1
• InChIKey: JPRNYWJQUAMMOE-MZZYPASYSA-N
• XLogP: 4.17
• TPSA: 145.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.98
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The IUPAC name of (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione (CID 11491122) is (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione.

What is the SMILES notation for (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The canonical SMILES for (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione is C=C1CO[C@]2(C)C(CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]3O[C@@H](C)CC(N(C)C)[C@@H]3O)C(C)(OCCNCCc3ccccn3)CC(C)C(=O)C(C)C12.

What is the InChIKey of (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

The InChIKey is JPRNYWJQUAMMOE-MZZYPASYSA-N. The full InChI is InChI=1S/C41H65N3O9/c1-12-32-41(9)33(25(3)23-50-41)27(5)34(45)24(2)22-40(8,49-20-19-42-18-16-30-15-13-14-17-43-30)37(28(6)35(46)29(7)38(48)52-32)53-39-36(47)31(44(10)11)21-26(4)51-39/h13-15,17,24,26-29,31-33,36-37,39,42,47H,3,12,16,18-23H2,1-2,4-11H3/t24?,26-,27?,28-,29+,31?,32?,33?,36-,37+,39+,40?,41+/m0/s1.

What are the key properties of (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione?

(1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione has a molecular weight of 743.98 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R,8R)-8-[(2R,3S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-methylidene-9-[2-(2-pyridin-2-ylethylamino)ethoxy]-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12-trione is sourced from PubChem (CID 11491122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).