[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate

C42H60ClNO14 — CID 10212927

IUPAC[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate
SMILESC=CCOC(C(=O)O[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)C(OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C)c1ccccc1Cl
InChIInChI=1S/C42H60ClNO14/c1-12-18-50-33(26-16-14-15-17-27(26)43)37(47)53-32-24(6)34(55-38-30(45)28(44(10)11)19-22(4)51-38)41(8)20-21(3)31(54-39(48)57-41)23(5)35-42(9,58-40(49)56-35)29(13-2)52-36(46)25(32)7/h12,14-17,21-25,28-35,38,45H,1,13,18-20H2,2-11H3/t21-,22+,23+,24+,25-,28-,29-,30+,31?,32+,33?,34-,35-,38-,41-,42-/m1/s1
InChIKeyHTMLUESWVRNJKM-RDMRLGQISA-N
MW838.39 g/mol
LogP6.16
Rot. Bonds10

About [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate

[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate (PubChem CID 10212927) has the molecular formula C42H60ClNO14 and a molecular weight of 838.39 g/mol. Its IUPAC name is [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate.

Molecular Properties

Compound Name[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate
PubChem CID10212927
Molecular FormulaC42H60ClNO14
Molecular Weight838.39 g/mol
Exact Mass837.37
IUPAC Name[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate
SMILESC=CCOC(C(=O)O[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)C(OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C)c1ccccc1Cl
InChIInChI=1S/C42H60ClNO14/c1-12-18-50-33(26-16-14-15-17-27(26)43)37(47)53-32-24(6)34(55-38-30(45)28(44(10)11)19-22(4)51-38)41(8)20-21(3)31(54-39(48)57-41)23(5)35-42(9,58-40(49)56-35)29(13-2)52-36(46)25(32)7/h12,14-17,21-25,28-35,38,45H,1,13,18-20H2,2-11H3/t21-,22+,23+,24+,25-,28-,29-,30+,31?,32+,33?,34-,35-,38-,41-,42-/m1/s1
InChIKeyHTMLUESWVRNJKM-RDMRLGQISA-N
XLogP6.16
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate with MolForge

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Related Compounds

[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate
CID 10212814
[(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate
CID 73349801
[(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate
CID 10123311
[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate
CID 10055848
[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate
CID 21241128
[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate
CID 11765568
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16661119
(2R,3S,7S,8R,11R,12S,13S,14R,15R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,7,11,13,15,17-hexamethyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-1(17)-ene-5,10-dione
CID 169436934
[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate
CID 23351309
(1R,2S,5R,7S,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 10054300
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16R,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 52951431
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 102306392

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate?
The IUPAC name of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate (CID 10212927) is [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate.
What is the SMILES notation for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate?
The canonical SMILES for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate is C=CCOC(C(=O)O[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@]2(C)C[C@@H](C)C(OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C)c1ccccc1Cl.
What is the InChIKey of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate?
The InChIKey is HTMLUESWVRNJKM-RDMRLGQISA-N. The full InChI is InChI=1S/C42H60ClNO14/c1-12-18-50-33(26-16-14-15-17-27(26)43)37(47)53-32-24(6)34(55-38-30(45)28(44(10)11)19-22(4)51-38)41(8)20-21(3)31(54-39(48)57-41)23(5)35-42(9,58-40(49)56-35)29(13-2)52-36(46)25(32)7/h12,14-17,21-25,28-35,38,45H,1,13,18-20H2,2-11H3/t21-,22+,23+,24+,25-,28-,29-,30+,31?,32+,33?,34-,35-,38-,41-,42-/m1/s1.
What are the key properties of [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate?
[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate has a molecular weight of 838.39 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate is sourced from PubChem (CID 10212927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).