(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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

C56H98O14 — CID 89128000

About (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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

(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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 (PubChem CID 89128000) has the molecular formula C56H98O14 and a molecular weight of 995.39 g/mol. Its IUPAC name is (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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.

Molecular Properties

• Compound Name: (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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
• PubChem CID: 89128000
• Molecular Formula: C56H98O14
• Molecular Weight: 995.39 g/mol
• Exact Mass: 994.70
• IUPAC Name: (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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
• SMILES: 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
• InChI: InChI=1S/C56H98O14/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/h22-56H,1-21H3/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
• InChIKey: CWYZFIOOJSYOIX-RELRHLILSA-N
• XLogP: 9.82
• TPSA: 129.22 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.39
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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?

The IUPAC name of (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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 (CID 89128000) is (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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.

What is the SMILES notation for (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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?

The canonical SMILES for (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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 is 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.

What is the InChIKey of (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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?

The InChIKey is CWYZFIOOJSYOIX-RELRHLILSA-N. The full InChI is InChI=1S/C56H98O14/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/h22-56H,1-21H3/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 (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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?

(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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 has a molecular weight of 995.39 g/mol, XLogP of 9.82, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,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 is sourced from PubChem (CID 89128000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).