methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate

C38H69NO13 — CID 10996273

About methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate

methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate (PubChem CID 10996273) has the molecular formula C38H69NO13 and a molecular weight of 747.96 g/mol. Its IUPAC name is methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate.

Molecular Properties

• Compound Name: methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate
• PubChem CID: 10996273
• Molecular Formula: C38H69NO13
• Molecular Weight: 747.96 g/mol
• Exact Mass: 747.48
• IUPAC Name: methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate
• SMILES: CC[C@@H](O)[C@@](C)(O)/C=C(\C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)OC
• InChI: InChI=1S/C38H69NO13/c1-15-27(40)36(8,45)17-20(2)29(41)21(3)18-37(9,46)33(52-35-30(42)26(39(11)12)16-22(4)49-35)23(5)31(24(6)34(44)47-13)51-28-19-38(10,48-14)32(43)25(7)50-28/h17,21-28,30-33,35,40,42-43,45-46H,15-16,18-19H2,1-14H3/b20-17+/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37+,38-/m1/s1
• InChIKey: QATLKTFVNXLBDR-XZYBSJKGSA-N
• XLogP: 2.34
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.96
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate?

The IUPAC name of methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate (CID 10996273) is methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate.

What is the SMILES notation for methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate?

The canonical SMILES for methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate is CC[C@@H](O)[C@@](C)(O)/C=C(\C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate?

The InChIKey is QATLKTFVNXLBDR-XZYBSJKGSA-N. The full InChI is InChI=1S/C38H69NO13/c1-15-27(40)36(8,45)17-20(2)29(41)21(3)18-37(9,46)33(52-35-30(42)26(39(11)12)16-22(4)49-35)23(5)31(24(6)34(44)47-13)51-28-19-38(10,48-14)32(43)25(7)50-28/h17,21-28,30-33,35,40,42-43,45-46H,15-16,18-19H2,1-14H3/b20-17+/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37+,38-/m1/s1.

What are the key properties of methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate?

methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate has a molecular weight of 747.96 g/mol, XLogP of 2.34, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate is sourced from PubChem (CID 10996273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).