[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

C34H57NO10 — CID 163043104

IUPAC[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
SMILESCCC(=O)OC1CC(=O)OC(CC)C(C)C2OC2(C)C=CC(O)C(C)CC(CC=O)C(OC2OC(C)CC(N(C)C)C2O)C1C
InChIInChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3
InChIKeyPATRMFJXIHXWJG-UHFFFAOYSA-N
MW639.83 g/mol
LogP3.42
Rot. Bonds8

About [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

[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 (PubChem CID 163043104) has the molecular formula C34H57NO10 and a molecular weight of 639.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163043104
Molecular FormulaC34H57NO10
Molecular Weight639.83 g/mol
Exact Mass639.40
IUPAC Name[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
SMILESCCC(=O)OC1CC(=O)OC(CC)C(C)C2OC2(C)C=CC(O)C(C)CC(CC=O)C(OC2OC(C)CC(N(C)C)C2O)C1C
InChIInChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3
InChIKeyPATRMFJXIHXWJG-UHFFFAOYSA-N
XLogP3.42
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(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
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
[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
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
[(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-[(1S,2R,3R,6Z,8R,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]heptadeca-6,14-dien-10-yl]acetaldehyde
CID 163052643
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]acetic acid
CID 6444169
2-[(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-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 177496719
[(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 163055495
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
[6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 162885163
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)OC1CC(=O)OC(CC)C(C)C2OC2(C)C=CC(O)C(C)CC(CC=O)C(OC2OC(C)CC(N(C)C)C2O)C1C.
What is the InChIKey of [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?
The InChIKey is PATRMFJXIHXWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 639.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163043104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).