2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde

C30H55NO8 — CID 59094945

IUPAC2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde
SMILESCC[C@@H]1CC[C@@H](C)CC[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O1
InChIInChI=1S/C30H55NO8/c1-8-23-11-9-18(2)10-12-25(33)19(3)15-22(13-14-32)29(21(5)26(34)17-27(35)38-23)39-30-28(36)24(31(6)7)16-20(4)37-30/h14,18-26,28-30,33-34,36H,8-13,15-17H2,1-7H3/t18-,19-,20-,21+,22+,23-,24+,25-,26-,28-,29-,30?/m1/s1
InChIKeyIYNFWLZABCXFNI-SYHXSRRESA-N
MW557.77 g/mol
LogP3.31
Rot. Bonds6

About 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde (PubChem CID 59094945) has the molecular formula C30H55NO8 and a molecular weight of 557.77 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde
PubChem CID59094945
Molecular FormulaC30H55NO8
Molecular Weight557.77 g/mol
Exact Mass557.39
IUPAC Name2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde
SMILESCC[C@@H]1CC[C@@H](C)CC[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O1
InChIInChI=1S/C30H55NO8/c1-8-23-11-9-18(2)10-12-25(33)19(3)15-22(13-14-32)29(21(5)26(34)17-27(35)38-23)39-30-28(36)24(31(6)7)16-20(4)37-30/h14,18-26,28-30,33-34,36H,8-13,15-17H2,1-7H3/t18-,19-,20-,21+,22+,23-,24+,25-,26-,28-,29-,30?/m1/s1
InChIKeyIYNFWLZABCXFNI-SYHXSRRESA-N
XLogP3.31
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.77
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde with MolForge

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Related Compounds

2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 59073327
sodium;dihydrogen phosphate;2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 72734339
[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
CID 177425389
[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
CID 163043104
2-[(5S,6R,7R,9R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(iodomethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 58052263
(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177467576
(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione
CID 59986237
(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162896710
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate
CID 134156278
2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde
CID 122196001
[4-(dimethylamino)-2-[[3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] propanoate
CID 74109097
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 163103822

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde (CID 59094945) is 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde is CC[C@@H]1CC[C@@H](C)CC[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O1.
What is the InChIKey of 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde?
The InChIKey is IYNFWLZABCXFNI-SYHXSRRESA-N. The full InChI is InChI=1S/C30H55NO8/c1-8-23-11-9-18(2)10-12-25(33)19(3)15-22(13-14-32)29(21(5)26(34)17-27(35)38-23)39-30-28(36)24(31(6)7)16-20(4)37-30/h14,18-26,28-30,33-34,36H,8-13,15-17H2,1-7H3/t18-,19-,20-,21+,22+,23-,24+,25-,26-,28-,29-,30?/m1/s1.
What are the key properties of 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde?
2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde has a molecular weight of 557.77 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,6S,7R,9R,10R,13S,16R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4,10-dihydroxy-5,9,13-trimethyl-2-oxo-oxacyclohexadec-7-yl]acetaldehyde is sourced from PubChem (CID 59094945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).