[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

C50H72ClNO13 — CID 171597971

IUPAC[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](OC1OC(COC(C)(C)/C=C/CCCc3ccc4c(c3)CCCN4C(=O)CCl)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C50H72ClNO13/c1-28(25-61-30(3)53)36-22-40(55)50(7)23-37-34(26-60-8)16-17-35(37)29(2)43(57)46(42(36)50)65-48-45(59)47(63-31(4)54)44(58)39(64-48)27-62-49(5,6)19-11-9-10-13-32-15-18-38-33(21-32)14-12-20-52(38)41(56)24-51/h11,15,18-19,21,23,28-29,34-35,39-40,43-48,55,57-59H,9-10,12-14,16-17,20,22,24-27H2,1-8H3/b19-11+,37-23-/t28-,29-,34-,35+,39?,40+,43-,44?,45?,46-,47?,48?,50+/m1/s1
InChIKeyBQEDHTQKIFGIIN-KRZCBAHCSA-N
MW930.57 g/mol
LogP5.52
Rot. Bonds17

About [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (PubChem CID 171597971) has the molecular formula C50H72ClNO13 and a molecular weight of 930.57 g/mol. Its IUPAC name is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
PubChem CID171597971
Molecular FormulaC50H72ClNO13
Molecular Weight930.57 g/mol
Exact Mass929.47
IUPAC Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](OC1OC(COC(C)(C)/C=C/CCCc3ccc4c(c3)CCCN4C(=O)CCl)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C50H72ClNO13/c1-28(25-61-30(3)53)36-22-40(55)50(7)23-37-34(26-60-8)16-17-35(37)29(2)43(57)46(42(36)50)65-48-45(59)47(63-31(4)54)44(58)39(64-48)27-62-49(5,6)19-11-9-10-13-32-15-18-38-33(21-32)14-12-20-52(38)41(56)24-51/h11,15,18-19,21,23,28-29,34-35,39-40,43-48,55,57-59H,9-10,12-14,16-17,20,22,24-27H2,1-8H3/b19-11+,37-23-/t28-,29-,34-,35+,39?,40+,43-,44?,45?,46-,47?,48?,50+/m1/s1
InChIKeyBQEDHTQKIFGIIN-KRZCBAHCSA-N
XLogP5.52
TPSA190.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.57
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate with MolForge

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

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Related Compounds

[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 91305733
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
CID 143613329
4-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]butanoic acid
CID 82260139
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
2-bromo-1-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258697
N-cyclopentyl-1-(2-methoxyacetyl)-2,3-dihydroindole-5-sulfonamide
CID 19164498
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 43955801
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162933140
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (CID 171597971) is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](OC1OC(COC(C)(C)/C=C/CCCc3ccc4c(c3)CCCN4C(=O)CCl)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C.
What is the InChIKey of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The InChIKey is BQEDHTQKIFGIIN-KRZCBAHCSA-N. The full InChI is InChI=1S/C50H72ClNO13/c1-28(25-61-30(3)53)36-22-40(55)50(7)23-37-34(26-60-8)16-17-35(37)29(2)43(57)46(42(36)50)65-48-45(59)47(63-31(4)54)44(58)39(64-48)27-62-49(5,6)19-11-9-10-13-32-15-18-38-33(21-32)14-12-20-52(38)41(56)24-51/h11,15,18-19,21,23,28-29,34-35,39-40,43-48,55,57-59H,9-10,12-14,16-17,20,22,24-27H2,1-8H3/b19-11+,37-23-/t28-,29-,34-,35+,39?,40+,43-,44?,45?,46-,47?,48?,50+/m1/s1.
What are the key properties of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate has a molecular weight of 930.57 g/mol, XLogP of 5.52, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-6-[[(E)-7-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylhept-3-en-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is sourced from PubChem (CID 171597971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).