14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one

C35H61NO12 — CID 123776789

IUPAC14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
SMILESCCC1OC(=O)C(C)C(OC2CC3(C)CC3(CO)CO2)C(C)C(OC2OC(C)CCC2O)C(C)(O)CC(C)C(N=O)C(C)C(O)C1(C)O
InChIInChI=1S/C35H61NO12/c1-10-24-34(9,42)28(39)20(4)26(36-43)18(2)13-33(8,41)29(48-31-23(38)12-11-19(3)45-31)21(5)27(22(6)30(40)46-24)47-25-14-32(7)15-35(32,16-37)17-44-25/h18-29,31,37-39,41-42H,10-17H2,1-9H3
InChIKeyBUVOFGCNGYREEI-UHFFFAOYSA-N
MW687.87 g/mol
LogP3.05
Rot. Bonds7

About 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one

14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one (PubChem CID 123776789) has the molecular formula C35H61NO12 and a molecular weight of 687.87 g/mol. Its IUPAC name is 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
PubChem CID123776789
Molecular FormulaC35H61NO12
Molecular Weight687.87 g/mol
Exact Mass687.42
IUPAC Name14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
SMILESCCC1OC(=O)C(C)C(OC2CC3(C)CC3(CO)CO2)C(C)C(OC2OC(C)CCC2O)C(C)(O)CC(C)C(N=O)C(C)C(O)C1(C)O
InChIInChI=1S/C35H61NO12/c1-10-24-34(9,42)28(39)20(4)26(36-43)18(2)13-33(8,41)29(48-31-23(38)12-11-19(3)45-31)21(5)27(22(6)30(40)46-24)47-25-14-32(7)15-35(32,16-37)17-44-25/h18-29,31,37-39,41-42H,10-17H2,1-9H3
InChIKeyBUVOFGCNGYREEI-UHFFFAOYSA-N
XLogP3.05
TPSA193.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,6S)-5-(hydroxymethyl)-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 156853330
(2R,3S,4R,5R,8R,10R,11R,12S,13S)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,6S)-5-(hydroxymethyl)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 156853351
(3R,4S,5S,6R,9S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
CID 90869256
(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
CID 91325393
[(2S,6S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R)-3-hydroxyoxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate
CID 167508612
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177443663
(3R,4S,5S,6R,7S,9S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-10-methylimino-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 58665216
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 54586525
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 14734479
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-pyrrol-1-yl-oxacyclotetradecan-2-one
CID 73345184
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 12941615

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one?
The IUPAC name of 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one (CID 123776789) is 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one.
What is the SMILES notation for 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one?
The canonical SMILES for 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one is CCC1OC(=O)C(C)C(OC2CC3(C)CC3(CO)CO2)C(C)C(OC2OC(C)CCC2O)C(C)(O)CC(C)C(N=O)C(C)C(O)C1(C)O.
What is the InChIKey of 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one?
The InChIKey is BUVOFGCNGYREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61NO12/c1-10-24-34(9,42)28(39)20(4)26(36-43)18(2)13-33(8,41)29(48-31-23(38)12-11-19(3)45-31)21(5)27(22(6)30(40)46-24)47-25-14-32(7)15-35(32,16-37)17-44-25/h18-29,31,37-39,41-42H,10-17H2,1-9H3.
What are the key properties of 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one?
14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one has a molecular weight of 687.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-7,12,13-trihydroxy-4-[[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]oxy]-6-(3-hydroxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one is sourced from PubChem (CID 123776789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).