(13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne

C90H90 — CID 11018672

About (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne

(13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne (PubChem CID 11018672) has the molecular formula C90H90 and a molecular weight of 1171.71 g/mol. Its IUPAC name is (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne.

Molecular Properties

• Compound Name: (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne
• PubChem CID: 11018672
• Molecular Formula: C90H90
• Molecular Weight: 1171.71 g/mol
• Exact Mass: 1170.70
• IUPAC Name: (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne
• SMILES: CC(C)(C)C1=CC2=c3c#cc#cc4c(c#cc#cc5c(c#cc#cc3=C3C=C(C(C)(C)C)C=C6C=CC(=C1)[C@]2(C)[C@@]63C)=C1C=C(C(C)(C)C)C=C2C=CC3=CC(C(C)(C)C)=CC=5[C@]3(C)[C@]21C)=C1C=C(C(C)(C)C)C=C2C=CC3=CC(C(C)(C)C)=CC=4[C@]3(C)[C@]21C
• InChI: InChI=1S/C90H90/c1-79(2,3)61-43-55-37-38-56-44-62(80(4,5)6)50-74-68-32-27-28-34-70-72(78-54-66(84(16,17)18)48-60-42-41-58-46-64(82(10,11)12)52-76(70)88(58,22)90(60,78)24)36-30-29-35-71-69(33-26-25-31-67(68)73(49-61)85(55,19)86(56,74)20)75-51-63(81(7,8)9)45-57-39-40-59-47-65(83(13,14)15)53-77(71)89(59,23)87(57,75)21/h37-54H,1-24H3/t85-,86-,87-,88+,89-,90+/m1/s1
• InChIKey: SCKOCERNANBHKS-RGUFMPMJSA-N
• XLogP: 16.83
• TPSA: 0.00 Ų
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.71
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne?

The IUPAC name of (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne (CID 11018672) is (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne.

What is the SMILES notation for (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne?

The canonical SMILES for (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne is CC(C)(C)C1=CC2=c3c#cc#cc4c(c#cc#cc5c(c#cc#cc3=C3C=C(C(C)(C)C)C=C6C=CC(=C1)[C@]2(C)[C@@]63C)=C1C=C(C(C)(C)C)C=C2C=CC3=CC(C(C)(C)C)=CC=5[C@]3(C)[C@]21C)=C1C=C(C(C)(C)C)C=C2C=CC3=CC(C(C)(C)C)=CC=4[C@]3(C)[C@]21C.

What is the InChIKey of (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne?

The InChIKey is SCKOCERNANBHKS-RGUFMPMJSA-N. The full InChI is InChI=1S/C90H90/c1-79(2,3)61-43-55-37-38-56-44-62(80(4,5)6)50-74-68-32-27-28-34-70-72(78-54-66(84(16,17)18)48-60-42-41-58-46-64(82(10,11)12)52-76(70)88(58,22)90(60,78)24)36-30-29-35-71-69(33-26-25-31-67(68)73(49-61)85(55,19)86(56,74)20)75-51-63(81(7,8)9)45-57-39-40-59-47-65(83(13,14)15)53-77(71)89(59,23)87(57,75)21/h37-54H,1-24H3/t85-,86-,87-,88+,89-,90+/m1/s1.

What are the key properties of (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne?

(13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne has a molecular weight of 1171.71 g/mol, XLogP of 16.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,14S,31R,32R,55R,56R)-10,17,28,35,46,53-hexatert-butyl-13,14,31,32,55,56-hexamethyltridecacyclo[42.10.2.212,15.230,33.02,43.07,20.08,13.014,19.025,38.026,31.032,37.048,56.051,55]hexaconta-1,7,9,11,15,17,19,25,27,29,33,35,37,43,45,47,49,51,53,57,59-henicosaen-3,5,21,23,39,41-hexayne is sourced from PubChem (CID 11018672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).