(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione

C42H63NO9 — CID 146969318

IUPAC(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C42H63NO9/c1-12-34-42(10,47)39(49-19-15-16-31-21-32-17-13-14-18-33(32)43-23-31)27(5)36(44)25(3)22-41(9,48-11)29(7)26(4)38(28(6)40(46)51-34)52-35-20-24(2)37(45)30(8)50-35/h13-18,21,23-30,34-35,37-39,45,47H,12,19-20,22H2,1-11H3/b16-15+/t24-,25+,26+,27-,28+,29+,30-,34+,35-,37+,38-,39+,41+,42+/m0/s1
InChIKeyAMCQAHKSBDKKJK-VSQUJZCCSA-N
MW725.96 g/mol
LogP6.78
Rot. Bonds8

About (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione (PubChem CID 146969318) has the molecular formula C42H63NO9 and a molecular weight of 725.96 g/mol. Its IUPAC name is (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
PubChem CID146969318
Molecular FormulaC42H63NO9
Molecular Weight725.96 g/mol
Exact Mass725.45
IUPAC Name(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@]1(C)O
InChIInChI=1S/C42H63NO9/c1-12-34-42(10,47)39(49-19-15-16-31-21-32-17-13-14-18-33(32)43-23-31)27(5)36(44)25(3)22-41(9,48-11)29(7)26(4)38(28(6)40(46)51-34)52-35-20-24(2)37(45)30(8)50-35/h13-18,21,23-30,34-35,37-39,45,47H,12,19-20,22H2,1-11H3/b16-15+/t24-,25+,26+,27-,28+,29+,30-,34+,35-,37+,38-,39+,41+,42+/m0/s1
InChIKeyAMCQAHKSBDKKJK-VSQUJZCCSA-N
XLogP6.78
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(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
(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 58665227
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(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-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
CID 89321383
[(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
[(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
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71130060
(3R,4S,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,4-dione
CID 25112944
(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione
CID 59073468
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
(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
[(1S,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate
CID 177463715

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione (CID 146969318) is (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@]1(C)O.
What is the InChIKey of (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?
The InChIKey is AMCQAHKSBDKKJK-VSQUJZCCSA-N. The full InChI is InChI=1S/C42H63NO9/c1-12-34-42(10,47)39(49-19-15-16-31-21-32-17-13-14-18-33(32)43-23-31)27(5)36(44)25(3)22-41(9,48-11)29(7)26(4)38(28(6)40(46)51-34)52-35-20-24(2)37(45)30(8)50-35/h13-18,21,23-30,34-35,37-39,45,47H,12,19-20,22H2,1-11H3/b16-15+/t24-,25+,26+,27-,28+,29+,30-,34+,35-,37+,38-,39+,41+,42+/m0/s1.
What are the key properties of (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione has a molecular weight of 725.96 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-13-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 146969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).