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

C42H66N2O10 — CID 10485268

IUPAC2-[(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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)CC(C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C42H66N2O10/c1-12-34-42(8,49)31(17-18-51-39(48)30-21-29-15-13-14-16-32(29)43-23-30)25(3)19-24(2)22-41(7,50-11)37(27(5)35(45)28(6)38(47)53-34)54-40-36(46)33(44(9)10)20-26(4)52-40/h13-16,21,23-28,31,33-37,40,45-46,49H,12,17-20,22H2,1-11H3/t24-,25?,26+,27-,28+,31+,33-,34+,35-,36+,37+,40-,41+,42-/m0/s1
InChIKeySGNUAOMZNDNXCI-LUGOEJCHSA-N
MW758.99 g/mol
LogP5.39
Rot. Bonds9

About 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

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 (PubChem CID 10485268) has the molecular formula C42H66N2O10 and a molecular weight of 758.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID10485268
Molecular FormulaC42H66N2O10
Molecular Weight758.99 g/mol
Exact Mass758.47
IUPAC Name2-[(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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)CC(C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C42H66N2O10/c1-12-34-42(8,49)31(17-18-51-39(48)30-21-29-15-13-14-16-32(29)43-23-30)25(3)19-24(2)22-41(7,50-11)37(27(5)35(45)28(6)38(47)53-34)54-40-36(46)33(44(9)10)20-26(4)52-40/h13-16,21,23-28,31,33-37,40,45-46,49H,12,17-20,22H2,1-11H3/t24-,25?,26+,27-,28+,31+,33-,34+,35-,36+,37+,40-,41+,42-/m0/s1
InChIKeySGNUAOMZNDNXCI-LUGOEJCHSA-N
XLogP5.39
TPSA157.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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,4R,5Z,7R,9R,10R,11S,12R,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-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate
CID 10101631
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
2-[(2R,3S,4S,5Z,7R,9R,10R,11S)-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-12,14-dioxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate
CID 23314969
[(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
(5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione
CID 10032081
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
(1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione
CID 10485241
(3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione
CID 10175789
[(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate
CID 10170192
(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-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71052459
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
CID 25017854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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)CC(C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is SGNUAOMZNDNXCI-LUGOEJCHSA-N. The full InChI is InChI=1S/C42H66N2O10/c1-12-34-42(8,49)31(17-18-51-39(48)30-21-29-15-13-14-16-32(29)43-23-30)25(3)19-24(2)22-41(7,50-11)37(27(5)35(45)28(6)38(47)53-34)54-40-36(46)33(44(9)10)20-26(4)52-40/h13-16,21,23-28,31,33-37,40,45-46,49H,12,17-20,22H2,1-11H3/t24-,25?,26+,27-,28+,31+,33-,34+,35-,36+,37+,40-,41+,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 758.99 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10485268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).