[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

C34H55NO10 — CID 74109097

IUPAC[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
SMILESCCC(=O)OC1C(OC2C(CC=O)CC(C)C(=O)C=CC3(C)OC3C(C)C(CC)OC(=O)CC(O)C2C)OC(C)CC1N(C)C
InChIInChI=1S/C34H55NO10/c1-10-27-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)30(21(5)26(38)18-29(40)42-27)44-33-31(43-28(39)11-2)24(35(8)9)17-20(4)41-33/h12,14-15,19-24,26-27,30-33,38H,10-11,13,16-18H2,1-9H3
InChIKeyJTJAMAJKINOBDT-UHFFFAOYSA-N
MW637.81 g/mol
LogP3.63
Rot. Bonds8

About [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

[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 (PubChem CID 74109097) has the molecular formula C34H55NO10 and a molecular weight of 637.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74109097
Molecular FormulaC34H55NO10
Molecular Weight637.81 g/mol
Exact Mass637.38
IUPAC Name[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
SMILESCCC(=O)OC1C(OC2C(CC=O)CC(C)C(=O)C=CC3(C)OC3C(C)C(CC)OC(=O)CC(O)C2C)OC(C)CC1N(C)C
InChIInChI=1S/C34H55NO10/c1-10-27-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)30(21(5)26(38)18-29(40)42-27)44-33-31(43-28(39)11-2)24(35(8)9)17-20(4)41-33/h12,14-15,19-24,26-27,30-33,38H,10-11,13,16-18H2,1-9H3
InChIKeyJTJAMAJKINOBDT-UHFFFAOYSA-N
XLogP3.63
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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,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
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
[(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-[(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-[(1R,3R,7R,8S,9S,10R,12R,14E,16R)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 162863807
(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
2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 13042283
(2R,3R,7R,8S,9S,10R,12R,14E)-10-(2,2-dimethoxyethyl)-9-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-8,12,16-trimethyl-2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
CID 11814760

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)OC1C(OC2C(CC=O)CC(C)C(=O)C=CC3(C)OC3C(C)C(CC)OC(=O)CC(O)C2C)OC(C)CC1N(C)C.
What is the InChIKey of [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?
The InChIKey is JTJAMAJKINOBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55NO10/c1-10-27-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)30(21(5)26(38)18-29(40)42-27)44-33-31(43-28(39)11-2)24(35(8)9)17-20(4)41-33/h12,14-15,19-24,26-27,30-33,38H,10-11,13,16-18H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 637.81 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 74109097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).