2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C39H60N2O11 — CID 11505891

IUPAC2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)C(C)[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(=N\OCCOc2ccccc2)/C=C/C(C)=C/C1CO
InChIInChI=1S/C39H60N2O11/c1-8-33-29(23-43)20-24(2)14-15-31(40-49-19-18-48-30-12-10-9-11-13-30)25(3)21-28(16-17-42)38(26(4)32(44)22-34(45)51-33)52-39-37(47)35(41(6)7)36(46)27(5)50-39/h9-15,17,20,25-29,32-33,35-39,43-44,46-47H,8,16,18-19,21-23H2,1-7H3/b15-14+,24-20+,40-31-/t25-,26?,27+,28+,29?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyWVMMMKMDEHZXBV-MFUSCYJYSA-N
MW732.91 g/mol
LogP3.28
Rot. Bonds12

About 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 11505891) has the molecular formula C39H60N2O11 and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID11505891
Molecular FormulaC39H60N2O11
Molecular Weight732.91 g/mol
Exact Mass732.42
IUPAC Name2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)C(C)[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(=N\OCCOc2ccccc2)/C=C/C(C)=C/C1CO
InChIInChI=1S/C39H60N2O11/c1-8-33-29(23-43)20-24(2)14-15-31(40-49-19-18-48-30-12-10-9-11-13-30)25(3)21-28(16-17-42)38(26(4)32(44)22-34(45)51-33)52-39-37(47)35(41(6)7)36(46)27(5)50-39/h9-15,17,20,25-29,32-33,35-39,43-44,46-47H,8,16,18-19,21-23H2,1-7H3/b15-14+,24-20+,40-31-/t25-,26?,27+,28+,29?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyWVMMMKMDEHZXBV-MFUSCYJYSA-N
XLogP3.28
TPSA176.81 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 11505891) is 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)C(C)[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(=N\OCCOc2ccccc2)/C=C/C(C)=C/C1CO.
What is the InChIKey of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is WVMMMKMDEHZXBV-MFUSCYJYSA-N. The full InChI is InChI=1S/C39H60N2O11/c1-8-33-29(23-43)20-24(2)14-15-31(40-49-19-18-48-30-12-10-9-11-13-30)25(3)21-28(16-17-42)38(26(4)32(44)22-34(45)51-33)52-39-37(47)35(41(6)7)36(46)27(5)50-39/h9-15,17,20,25-29,32-33,35-39,43-44,46-47H,8,16,18-19,21-23H2,1-7H3/b15-14+,24-20+,40-31-/t25-,26?,27+,28+,29?,32-,33-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 732.91 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-10-(2-phenoxyethoxyimino)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 11505891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).