[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate

C40H69NO10 — CID 10919653

About [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate

[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate (PubChem CID 10919653) has the molecular formula C40H69NO10 and a molecular weight of 723.99 g/mol. Its IUPAC name is [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate.

Molecular Properties

• Compound Name: [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
• PubChem CID: 10919653
• Molecular Formula: C40H69NO10
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.49
• IUPAC Name: [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
• SMILES: COC[C@@H](C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)C/C=C/[C@H](OC)C[C@H](C)C/C=C/[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C
• InChI: InChI=1S/C40H69NO10/c1-27-16-14-17-32(48-9)23-22-28(2)38(44)31(5)36(51-40(46)34(26-47-8)41(6)7)19-12-11-13-21-37(43)50-35(20-15-18-33(24-27)49-10)30(4)39(45)29(3)25-42/h11-15,17-18,21,27-36,38-39,42,44-45H,16,19-20,22-26H2,1-10H3/b12-11+,17-14+,18-15+,21-13+/t27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,38-,39+/m1/s1
• InChIKey: KQGGQALYEAUSPO-OOJFRNHCSA-N
• XLogP: 4.89
• TPSA: 144.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate?

The IUPAC name of [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate (CID 10919653) is [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate.

What is the SMILES notation for [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate?

The canonical SMILES for [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate is COC[C@@H](C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)C/C=C/[C@H](OC)C[C@H](C)C/C=C/[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C.

What is the InChIKey of [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate?

The InChIKey is KQGGQALYEAUSPO-OOJFRNHCSA-N. The full InChI is InChI=1S/C40H69NO10/c1-27-16-14-17-32(48-9)23-22-28(2)38(44)31(5)36(51-40(46)34(26-47-8)41(6)7)19-12-11-13-21-37(43)50-35(20-15-18-33(24-27)49-10)30(4)39(45)29(3)25-42/h11-15,17-18,21,27-36,38-39,42,44-45H,16,19-20,22-26H2,1-10H3/b12-11+,17-14+,18-15+,21-13+/t27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,38-,39+/m1/s1.

What are the key properties of [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate?

[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate has a molecular weight of 723.99 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(2S,3S,4S)-3,5-dihydroxy-4-methylpentan-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,18-trimethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate is sourced from PubChem (CID 10919653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).