cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane

C41H84FN3O7 — CID 143275431

IUPACcyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane
SMILESC.C1CC1.CC.CCC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@H](C[C@@H](C)CN(C)CCCNCCC#N)OF.CCC1CC(C)OC(O)C1
InChIInChI=1S/C27H52FN3O5.C8H16O2.C3H6.C2H6.CH4/c1-8-24(32)27(6,34)25(9-2)35-26(33)22(5)16-20(3)17-23(36-28)18-21(4)19-31(7)15-11-14-30-13-10-12-29;1-3-7-4-6(2)10-8(9)5-7;1-2-3-1;1-2;/h20-25,30,32,34H,8-11,13-19H2,1-7H3;6-9H,3-5H2,1-2H3;1-3H2;1-2H3;1H4/t20-,21+,22?,23+,24?,25+,27-;;;;/m0..../s1
InChIKeyDONVLBPYORECIJ-JYTRCGQWSA-N
MW750.13 g/mol
LogP8.37
Rot. Bonds22

About cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane

cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane (PubChem CID 143275431) has the molecular formula C41H84FN3O7 and a molecular weight of 750.13 g/mol. Its IUPAC name is cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane.

Molecular Properties

Compound Namecyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane
PubChem CID143275431
Molecular FormulaC41H84FN3O7
Molecular Weight750.13 g/mol
Exact Mass749.63
IUPAC Namecyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane
SMILESC.C1CC1.CC.CCC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@H](C[C@@H](C)CN(C)CCCNCCC#N)OF.CCC1CC(C)OC(O)C1
InChIInChI=1S/C27H52FN3O5.C8H16O2.C3H6.C2H6.CH4/c1-8-24(32)27(6,34)25(9-2)35-26(33)22(5)16-20(3)17-23(36-28)18-21(4)19-31(7)15-11-14-30-13-10-12-29;1-3-7-4-6(2)10-8(9)5-7;1-2-3-1;1-2;/h20-25,30,32,34H,8-11,13-19H2,1-7H3;6-9H,3-5H2,1-2H3;1-3H2;1-2H3;1H4/t20-,21+,22?,23+,24?,25+,27-;;;;/m0..../s1
InChIKeyDONVLBPYORECIJ-JYTRCGQWSA-N
XLogP8.37
TPSA144.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.13
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane with MolForge

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Related Compounds

[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
CID 145279210
[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane
CID 143044914
[(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol
CID 143226777
(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
CID 91122770
(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one
CID 143454763
[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
CID 143101221
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate
CID 143753526
3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
butane-1,4-diamine;tert-butyl N-[3-(butylamino)propyl]-N-[4-[3-(butylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate;tert-butyl N-(2-cyanoethyl)-N-[4-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate;8-(2-cyanoethylamino)octanenitrile
CID 159159769
(2S)-2-amino-N-(2-cyanoethyl)-N,3-dimethylpentanamide
CID 61174046
3-[[3-amino-3-(dimethylamino)propyl]amino]propanenitrile
CID 88621674

Frequently Asked Questions

What is the IUPAC name of cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane?
The IUPAC name of cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane (CID 143275431) is cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane.
What is the SMILES notation for cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane?
The canonical SMILES for cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane is C.C1CC1.CC.CCC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@H](C[C@@H](C)CN(C)CCCNCCC#N)OF.CCC1CC(C)OC(O)C1.
What is the InChIKey of cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane?
The InChIKey is DONVLBPYORECIJ-JYTRCGQWSA-N. The full InChI is InChI=1S/C27H52FN3O5.C8H16O2.C3H6.C2H6.CH4/c1-8-24(32)27(6,34)25(9-2)35-26(33)22(5)16-20(3)17-23(36-28)18-21(4)19-31(7)15-11-14-30-13-10-12-29;1-3-7-4-6(2)10-8(9)5-7;1-2-3-1;1-2;/h20-25,30,32,34H,8-11,13-19H2,1-7H3;6-9H,3-5H2,1-2H3;1-3H2;1-2H3;1H4/t20-,21+,22?,23+,24?,25+,27-;;;;/m0..../s1.
What are the key properties of cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane?
cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane has a molecular weight of 750.13 g/mol, XLogP of 8.37, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane is sourced from PubChem (CID 143275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).