ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine

C41H73NO11 — CID 177180451

IUPACethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
SMILESC=C1CC[C@H](CC)OC1.C=C1COC(CC[C@]23CC(O)C(O2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCOC4)CCC3O2)C1.CC.CO.COC(C)CN
InChIInChI=1S/C26H38O8.C8H14O.C4H11NO.C2H6.CH4O/c1-15-8-18(30-13-15)4-6-26-12-20(28)24(34-26)22-11-23(33-26)25-21(32-22)3-2-19(31-25)10-17(27)9-16-5-7-29-14-16;1-3-8-5-4-7(2)6-9-8;1-4(3-5)6-2;2*1-2/h16,18-25,28H,1-14H2;8H,2-6H2,1H3;4H,3,5H2,1-2H3;1-2H3;2H,1H3/t16?,18?,19?,20?,21?,22?,23?,24?,25-,26+;8-;;;/m00.../s1
InChIKeyCNYFBFLJJLOWSR-XYWNROAJSA-N
MW756.03 g/mol
LogP5.19
Rot. Bonds10

About ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine

ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine (PubChem CID 177180451) has the molecular formula C41H73NO11 and a molecular weight of 756.03 g/mol. Its IUPAC name is ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine.

Molecular Properties

Compound Nameethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
PubChem CID177180451
Molecular FormulaC41H73NO11
Molecular Weight756.03 g/mol
Exact Mass755.52
IUPAC Nameethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
SMILESC=C1CC[C@H](CC)OC1.C=C1COC(CC[C@]23CC(O)C(O2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCOC4)CCC3O2)C1.CC.CO.COC(C)CN
InChIInChI=1S/C26H38O8.C8H14O.C4H11NO.C2H6.CH4O/c1-15-8-18(30-13-15)4-6-26-12-20(28)24(34-26)22-11-23(33-26)25-21(32-22)3-2-19(31-25)10-17(27)9-16-5-7-29-14-16;1-3-8-5-4-7(2)6-9-8;1-4(3-5)6-2;2*1-2/h16,18-25,28H,1-14H2;8H,2-6H2,1H3;4H,3,5H2,1-2H3;1-2H3;2H,1H3/t16?,18?,19?,20?,21?,22?,23?,24?,25-,26+;8-;;;/m00.../s1
InChIKeyCNYFBFLJJLOWSR-XYWNROAJSA-N
XLogP5.19
TPSA157.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.03
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine with MolForge

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Related Compounds

1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 177028586
(2S)-2-ethyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S,14R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858274
1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
CID 177342209
(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858226
1-[(2R,4R,4aR,6R,8aS)-4-hydroxy-2-[(2S,3R,5R)-3-hydroxy-5-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 145023841
1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
CID 144858225
1-[(4R,4aR,6R,8aS)-4-hydroxy-2-[(1R,3R)-1-hydroxy-3-methoxy-5-[(2S)-4-methylideneoxolan-2-yl]pentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 126695390
ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane
CID 177028561
1-[(7S,11R,13R)-1,8-dihydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-6,10,14-trioxatetracyclo[7.6.0.02,7.011,15]pentadecan-5-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 139316252
1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 144858221
6-[(4aR)-3,4-dihydroxy-6-[3-[(2S)-2-methyloxolan-3-yl]-2-oxopropyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-hydroxy-1-(4-methylideneoxolan-2-yl)hexan-3-one
CID 139315975
acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
CID 177342195

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine?
The IUPAC name of ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine (CID 177180451) is ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine.
What is the SMILES notation for ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine?
The canonical SMILES for ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine is C=C1CC[C@H](CC)OC1.C=C1COC(CC[C@]23CC(O)C(O2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCOC4)CCC3O2)C1.CC.CO.COC(C)CN.
What is the InChIKey of ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine?
The InChIKey is CNYFBFLJJLOWSR-XYWNROAJSA-N. The full InChI is InChI=1S/C26H38O8.C8H14O.C4H11NO.C2H6.CH4O/c1-15-8-18(30-13-15)4-6-26-12-20(28)24(34-26)22-11-23(33-26)25-21(32-22)3-2-19(31-25)10-17(27)9-16-5-7-29-14-16;1-3-8-5-4-7(2)6-9-8;1-4(3-5)6-2;2*1-2/h16,18-25,28H,1-14H2;8H,2-6H2,1H3;4H,3,5H2,1-2H3;1-2H3;2H,1H3/t16?,18?,19?,20?,21?,22?,23?,24?,25-,26+;8-;;;/m00.../s1.
What are the key properties of ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine?
ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine has a molecular weight of 756.03 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine is sourced from PubChem (CID 177180451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).