but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane

C39H75NO7 — CID 145467027

IUPACbut-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane
SMILESCC.CC#CC.CC[C@H]1CC(=O)[C@H](C)[C@@H](OC)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\O)C(C)C(C)[C@]1(C)O.CO[C@]1(C)CCOC(C)[C@@H]1C
InChIInChI=1S/C24H45NO5.C9H18O2.C4H6.C2H6/c1-10-19-11-20(26)17(5)22(30-9)15(3)13-23(7,27)12-14(2)21(25-29)16(4)18(6)24(19,8)28;1-7-8(2)11-6-5-9(7,3)10-4;1-3-4-2;1-2/h14-19,22,27-29H,10-13H2,1-9H3;7-8H,5-6H2,1-4H3;1-2H3;1-2H3/b25-21+;;;/t14-,15-,16?,17+,18?,19+,22+,23-,24+;7-,8?,9+;;/m10../s1
InChIKeyFQJLHOFAGAJKES-FRSOQQAMSA-N
MW670.03 g/mol
LogP8.19
Rot. Bonds3

About but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane

but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane (PubChem CID 145467027) has the molecular formula C39H75NO7 and a molecular weight of 670.03 g/mol. Its IUPAC name is but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane.

Molecular Properties

Compound Namebut-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane
PubChem CID145467027
Molecular FormulaC39H75NO7
Molecular Weight670.03 g/mol
Exact Mass669.55
IUPAC Namebut-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane
SMILESCC.CC#CC.CC[C@H]1CC(=O)[C@H](C)[C@@H](OC)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\O)C(C)C(C)[C@]1(C)O.CO[C@]1(C)CCOC(C)[C@@H]1C
InChIInChI=1S/C24H45NO5.C9H18O2.C4H6.C2H6/c1-10-19-11-20(26)17(5)22(30-9)15(3)13-23(7,27)12-14(2)21(25-29)16(4)18(6)24(19,8)28;1-7-8(2)11-6-5-9(7,3)10-4;1-3-4-2;1-2/h14-19,22,27-29H,10-13H2,1-9H3;7-8H,5-6H2,1-4H3;1-2H3;1-2H3/b25-21+;;;/t14-,15-,16?,17+,18?,19+,22+,23-,24+;7-,8?,9+;;/m10../s1
InChIKeyFQJLHOFAGAJKES-FRSOQQAMSA-N
XLogP8.19
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.03
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane with MolForge

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Related Compounds

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CID 142879241
(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(4R)-4-methoxy-2,4-dimethyloxan-3-ol
CID 89038479
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
CID 10056124
(3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 162403679
(2R,3S,4S,5R,6S,8R,9E,10R,11R,12R,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 22770685
(2R,3S,4S,5R,6S,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
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CID 129313677
(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
CID 143299545
(4S,5R,7R,9R,13S,14R)-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-10-propylimino-oxacyclotetradecan-2-one
CID 145467945
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-2,4,6-trimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 156732644

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane?
The IUPAC name of but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane (CID 145467027) is but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane.
What is the SMILES notation for but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane?
The canonical SMILES for but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane is CC.CC#CC.CC[C@H]1CC(=O)[C@H](C)[C@@H](OC)[C@H](C)C[C@](C)(O)C[C@@H](C)/C(=N\O)C(C)C(C)[C@]1(C)O.CO[C@]1(C)CCOC(C)[C@@H]1C.
What is the InChIKey of but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane?
The InChIKey is FQJLHOFAGAJKES-FRSOQQAMSA-N. The full InChI is InChI=1S/C24H45NO5.C9H18O2.C4H6.C2H6/c1-10-19-11-20(26)17(5)22(30-9)15(3)13-23(7,27)12-14(2)21(25-29)16(4)18(6)24(19,8)28;1-7-8(2)11-6-5-9(7,3)10-4;1-3-4-2;1-2/h14-19,22,27-29H,10-13H2,1-9H3;7-8H,5-6H2,1-4H3;1-2H3;1-2H3/b25-21+;;;/t14-,15-,16?,17+,18?,19+,22+,23-,24+;7-,8?,9+;;/m10../s1.
What are the key properties of but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane?
but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane has a molecular weight of 670.03 g/mol, XLogP of 8.19, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;(2R,3S,4R,6R,8R,9E,12R,13S)-13-ethyl-6,12-dihydroxy-9-hydroxyimino-3-methoxy-2,4,6,8,10,11,12-heptamethylcyclotetradecan-1-one;(3S,4R)-4-methoxy-2,3,4-trimethyloxane is sourced from PubChem (CID 145467027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).