2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde

C28H47NO10 — CID 135746106

About 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde

2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde (PubChem CID 135746106) has the molecular formula C28H47NO10 and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde
• PubChem CID: 135746106
• Molecular Formula: C28H47NO10
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.32
• IUPAC Name: 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)/C=C\C=C/[C@H](O)C[C@@H](C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C28H47NO10/c1-16-9-7-8-10-20(31)14-17(2)37-22(33)15-21(32)27(36-6)26(19(13-16)11-12-30)39-28-25(35)23(29(4)5)24(34)18(3)38-28/h7-10,12,16-21,23-28,31-32,34-35H,11,13-15H2,1-6H3/b9-7-,10-8-/t16-,17+,18+,19-,20-,21-,23-,24+,25+,26-,27-,28-/m0/s1
• InChIKey: DJWGSJNMNFCXTG-RORBGRQJSA-N
• XLogP: 0.57
• TPSA: 155.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde (CID 135746106) is 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde is CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)/C=C\C=C/[C@H](O)C[C@@H](C)OC(=O)C[C@@H]1O.

What is the InChIKey of 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde?

The InChIKey is DJWGSJNMNFCXTG-RORBGRQJSA-N. The full InChI is InChI=1S/C28H47NO10/c1-16-9-7-8-10-20(31)14-17(2)37-22(33)15-21(32)27(36-6)26(19(13-16)11-12-30)39-28-25(35)23(29(4)5)24(34)18(3)38-28/h7-10,12,16-21,23-28,31-32,34-35H,11,13-15H2,1-6H3/b9-7-,10-8-/t16-,17+,18+,19-,20-,21-,23-,24+,25+,26-,27-,28-/m0/s1.

What are the key properties of 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde?

2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde has a molecular weight of 557.68 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S,6S,7R,9R,10Z,12Z,14R,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-10,12-dien-7-yl]acetaldehyde is sourced from PubChem (CID 135746106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).