[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate

C51H78N2O16 — CID 10079619

IUPAC[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C51H78N2O16/c1-16-38-51(11,59)44(62-26-63-47(58)35-22-34-19-17-18-20-36(34)52-25-35)29(4)40(55)27(2)23-49(9,60-14)43(69-48-41(56)37(53(12)13)21-28(3)64-48)30(5)42(31(6)46(57)67-38)68-39-24-50(10,61-15)45(32(7)65-39)66-33(8)54/h17-20,22,25,27-32,37-39,41-45,48,56,59H,16,21,23-24,26H2,1-15H3/t27-,28-,29+,30+,31-,32+,37+,38-,39?,41-,42+,43-,44-,45+,48+,49+,50-,51-/m1/s1
InChIKeyZXTRZWWUBVOEBG-PWTBRSDASA-N
MW975.18 g/mol
LogP5.40
Rot. Bonds13

About [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate

[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate (PubChem CID 10079619) has the molecular formula C51H78N2O16 and a molecular weight of 975.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate
PubChem CID10079619
Molecular FormulaC51H78N2O16
Molecular Weight975.18 g/mol
Exact Mass974.54
IUPAC Name[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C51H78N2O16/c1-16-38-51(11,59)44(62-26-63-47(58)35-22-34-19-17-18-20-36(34)52-25-35)29(4)40(55)27(2)23-49(9,60-14)43(69-48-41(56)37(53(12)13)21-28(3)64-48)30(5)42(31(6)46(57)67-38)68-39-24-50(10,61-15)45(32(7)65-39)66-33(8)54/h17-20,22,25,27-32,37-39,41-45,48,56,59H,16,21,23-24,26H2,1-15H3/t27-,28-,29+,30+,31-,32+,37+,38-,39?,41-,42+,43-,44-,45+,48+,49+,50-,51-/m1/s1
InChIKeyZXTRZWWUBVOEBG-PWTBRSDASA-N
XLogP5.40
TPSA217.17 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.18
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate with MolForge

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Related Compounds

2-[(2R,3S,4R,7R,9R,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
CID 10396158
(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
CID 89298581
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
CID 23314982
2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate
CID 22829429
(3R,4R,5R,6S,7R,9S,11R,12R,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 121486734
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23281371
2-[(2R,3S,4R,7S,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
CID 10485268
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 72546740
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 87259944
(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 22726642

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate?
The IUPAC name of [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate (CID 10079619) is [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate.
What is the SMILES notation for [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate?
The canonical SMILES for [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate?
The InChIKey is ZXTRZWWUBVOEBG-PWTBRSDASA-N. The full InChI is InChI=1S/C51H78N2O16/c1-16-38-51(11,59)44(62-26-63-47(58)35-22-34-19-17-18-20-36(34)52-25-35)29(4)40(55)27(2)23-49(9,60-14)43(69-48-41(56)37(53(12)13)21-28(3)64-48)30(5)42(31(6)46(57)67-38)68-39-24-50(10,61-15)45(32(7)65-39)66-33(8)54/h17-20,22,25,27-32,37-39,41-45,48,56,59H,16,21,23-24,26H2,1-15H3/t27-,28-,29+,30+,31-,32+,37+,38-,39?,41-,42+,43-,44-,45+,48+,49+,50-,51-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate?
[(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate has a molecular weight of 975.18 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,7R,9S,10R,11S,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxymethyl quinoline-3-carboxylate is sourced from PubChem (CID 10079619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).