2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde

C34H61NO7 — CID 142846006

About 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde

2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde (PubChem CID 142846006) has the molecular formula C34H61NO7 and a molecular weight of 595.86 g/mol. Its IUPAC name is 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde
• PubChem CID: 142846006
• Molecular Formula: C34H61NO7
• Molecular Weight: 595.86 g/mol
• Exact Mass: 595.44
• IUPAC Name: 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde
• SMILES: CC[C@@H]1C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(CC=O)/C(C)=C\[C@H](C)C[C@@](C)(OC)[C@H](OC2CC(N(C)C)CC(C)O2)[C@H]1C
• InChI: InChI=1S/C34H61NO7/c1-13-27-24(6)31(42-30-19-26(35(10)11)18-23(5)40-30)33(8,39-12)20-21(3)17-22(4)28(15-16-36)34(9,38)29(14-2)41-32(37)25(27)7/h16-17,21,23-31,38H,13-15,18-20H2,1-12H3/b22-17-/t21-,23?,24-,25?,26?,27-,28?,29+,30?,31+,33+,34-/m0/s1
• InChIKey: ZSVSEVGDKUWPMR-HZSQNXPRSA-N
• XLogP: 5.79
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.86
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde?

The IUPAC name of 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde (CID 142846006) is 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde is CC[C@@H]1C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(CC=O)/C(C)=C\[C@H](C)C[C@@](C)(OC)[C@H](OC2CC(N(C)C)CC(C)O2)[C@H]1C.

What is the InChIKey of 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde?

The InChIKey is ZSVSEVGDKUWPMR-HZSQNXPRSA-N. The full InChI is InChI=1S/C34H61NO7/c1-13-27-24(6)31(42-30-19-26(35(10)11)18-23(5)40-30)33(8,39-12)20-21(3)17-22(4)28(15-16-36)34(9,38)29(14-2)41-32(37)25(27)7/h16-17,21,23-31,38H,13-15,18-20H2,1-12H3/b22-17-/t21-,23?,24-,25?,26?,27-,28?,29+,30?,31+,33+,34-/m0/s1.

What are the key properties of 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde?

2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde has a molecular weight of 595.86 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde is sourced from PubChem (CID 142846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).