(1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C38H57NO12 — CID 71463031

About (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 71463031) has the molecular formula C38H57NO12 and a molecular weight of 719.87 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 71463031
• Molecular Formula: C38H57NO12
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.39
• IUPAC Name: (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C38H57NO12/c1-12-26-38(8)33(50-36(44)51-38)21(3)28(40)20(2)18-37(7,45-11)32(22(4)29(41)23(5)34(43)48-26)49-35-30(42)27(39(9)10)31(24(6)47-35)46-19-25-16-14-13-15-17-25/h13-17,20-24,26-27,30-33,35,42H,12,18-19H2,1-11H3/t20-,21+,22+,23-,24-,26-,27-,30-,31-,32-,33+,35+,37-,38-/m1/s1
• InChIKey: KDVKPSPDGPRHSP-UZOBQFSZSA-N
• XLogP: 4.10
• TPSA: 156.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 71463031) is (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C.

What is the InChIKey of (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is KDVKPSPDGPRHSP-UZOBQFSZSA-N. The full InChI is InChI=1S/C38H57NO12/c1-12-26-38(8)33(50-36(44)51-38)21(3)28(40)20(2)18-37(7,45-11)32(22(4)29(41)23(5)34(43)48-26)49-35-30(42)27(39(9)10)31(24(6)47-35)46-19-25-16-14-13-15-17-25/h13-17,20-24,26-27,30-33,35,42H,12,18-19H2,1-11H3/t20-,21+,22+,23-,24-,26-,27-,30-,31-,32-,33+,35+,37-,38-/m1/s1.

What are the key properties of (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 719.87 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 71463031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).