2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C39H67NO13 — CID 10795196

About 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 10795196) has the molecular formula C39H67NO13 and a molecular weight of 757.96 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 10795196
• Molecular Formula: C39H67NO13
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.46
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@H]2C)C[C@]1(C)OC
• InChI: InChI=1S/C39H67NO13/c1-11-19-48-37-26(5)50-31(22-39(37,6)47-10)52-34-25(4)51-38(33(45)32(34)40(7)8)53-35-27(17-18-41)20-23(2)28(42)16-14-12-13-15-24(3)49-30(44)21-29(43)36(35)46-9/h12-14,16,18,23-29,31-38,42-43,45H,11,15,17,19-22H2,1-10H3/b13-12+,16-14+/t23-,24-,25+,26-,27+,28+,29-,31-,32+,33+,34+,35+,36+,37-,38-,39+/m1/s1
• InChIKey: GEUVYFJDTDSDDK-IEYCGLSWSA-N
• XLogP: 2.93
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 10795196) is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@H]2C)C[C@]1(C)OC.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is GEUVYFJDTDSDDK-IEYCGLSWSA-N. The full InChI is InChI=1S/C39H67NO13/c1-11-19-48-37-26(5)50-31(22-39(37,6)47-10)52-34-25(4)51-38(33(45)32(34)40(7)8)53-35-27(17-18-41)20-23(2)28(42)16-14-12-13-15-24(3)49-30(44)21-29(43)36(35)46-9/h12-14,16,18,23-29,31-38,42-43,45H,11,15,17,19-22H2,1-10H3/b13-12+,16-14+/t23-,24-,25+,26-,27+,28+,29-,31-,32+,33+,34+,35+,36+,37-,38-,39+/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 757.96 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2R,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-propoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 10795196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).