ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane

C66H126O14 — CID 160617572

IUPACethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane
SMILESC.C.CC.CC1[C@@H]2OC(C)[C@@H](O[C@H]3OC(C)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@@H]5OC(C)[C@@H](O[C@H]6OC(C)[C@@H](O[C@@H]7OC(C)[C@@H](O[C@@H]8OC(C)[C@@H](O2)[C@H](C)C8C)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)[C@@H]1C.CCCCCC
InChIInChI=1S/C56H98O14.C6H14.C2H6.2CH4/c1-22-29(8)50-57-36(15)43(22)64-51-30(9)23(2)45(38(17)58-51)66-53-32(11)25(4)47(40(19)60-53)68-55-34(13)27(6)49(42(21)62-55)70-56-35(14)28(7)48(41(20)63-56)69-54-33(12)26(5)46(39(18)61-54)67-52-31(10)24(3)44(65-50)37(16)59-52;1-3-5-6-4-2;1-2;;/h22-56H,1-21H3;3-6H2,1-2H3;1-2H3;2*1H4/t22-,23-,24-,25-,26-,27-,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-;;;;/m1..../s1
InChIKeyRGHDFUOTIOKYAV-NCCLQROYSA-N
MW1143.72 g/mol
LogP14.70
Rot. Bonds3

About ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane

ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane (PubChem CID 160617572) has the molecular formula C66H126O14 and a molecular weight of 1143.72 g/mol. Its IUPAC name is ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane.

Molecular Properties

Compound Nameethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane
PubChem CID160617572
Molecular FormulaC66H126O14
Molecular Weight1143.72 g/mol
Exact Mass1142.91
IUPAC Nameethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane
SMILESC.C.CC.CC1[C@@H]2OC(C)[C@@H](O[C@H]3OC(C)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@@H]5OC(C)[C@@H](O[C@H]6OC(C)[C@@H](O[C@@H]7OC(C)[C@@H](O[C@@H]8OC(C)[C@@H](O2)[C@H](C)C8C)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)[C@@H]1C.CCCCCC
InChIInChI=1S/C56H98O14.C6H14.C2H6.2CH4/c1-22-29(8)50-57-36(15)43(22)64-51-30(9)23(2)45(38(17)58-51)66-53-32(11)25(4)47(40(19)60-53)68-55-34(13)27(6)49(42(21)62-55)70-56-35(14)28(7)48(41(20)63-56)69-54-33(12)26(5)46(39(18)61-54)67-52-31(10)24(3)44(65-50)37(16)59-52;1-3-5-6-4-2;1-2;;/h22-56H,1-21H3;3-6H2,1-2H3;1-2H3;2*1H4/t22-,23-,24-,25-,26-,27-,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-;;;;/m1..../s1
InChIKeyRGHDFUOTIOKYAV-NCCLQROYSA-N
XLogP14.70
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.72
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane?
The IUPAC name of ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane (CID 160617572) is ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane.
What is the SMILES notation for ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane?
The canonical SMILES for ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane is C.C.CC.CC1[C@@H]2OC(C)[C@@H](O[C@H]3OC(C)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@@H]5OC(C)[C@@H](O[C@H]6OC(C)[C@@H](O[C@@H]7OC(C)[C@@H](O[C@@H]8OC(C)[C@@H](O2)[C@H](C)C8C)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)[C@@H]1C.CCCCCC.
What is the InChIKey of ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane?
The InChIKey is RGHDFUOTIOKYAV-NCCLQROYSA-N. The full InChI is InChI=1S/C56H98O14.C6H14.C2H6.2CH4/c1-22-29(8)50-57-36(15)43(22)64-51-30(9)23(2)45(38(17)58-51)66-53-32(11)25(4)47(40(19)60-53)68-55-34(13)27(6)49(42(21)62-55)70-56-35(14)28(7)48(41(20)63-56)69-54-33(12)26(5)46(39(18)61-54)67-52-31(10)24(3)44(65-50)37(16)59-52;1-3-5-6-4-2;1-2;;/h22-56H,1-21H3;3-6H2,1-2H3;1-2H3;2*1H4/t22-,23-,24-,25-,26-,27-,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-;;;;/m1..../s1.
What are the key properties of ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane?
ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane has a molecular weight of 1143.72 g/mol, XLogP of 14.70, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane;hexane;methane is sourced from PubChem (CID 160617572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).