(1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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

C55H96O14 — CID 89205460

IUPAC(1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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
SMILESCC1[C@@H]2OC(C)[C@@H](O[C@@H]3C[C@@H](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(C)O3)[C@@H]1C
InChIInChI=1S/C55H96O14/c1-22-21-42-56-35(14)43(22)64-50-30(9)24(3)45(37(16)58-50)66-52-32(11)26(5)47(39(18)60-52)68-54-34(13)28(7)49(41(20)62-54)69-55-33(12)27(6)48(40(19)61-55)67-53-31(10)25(4)46(38(17)59-53)65-51-29(8)23(2)44(63-42)36(15)57-51/h22-55H,21H2,1-20H3/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+/m1/s1
InChIKeyHFLFNKAWZXVIKQ-FDUIHCRCSA-N
MW981.36 g/mol
LogP9.57
Rot. Bonds

About (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 89205460) has the molecular formula C55H96O14 and a molecular weight of 981.36 g/mol. Its IUPAC name is (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 CID89205460
Molecular FormulaC55H96O14
Molecular Weight981.36 g/mol
Exact Mass980.68
IUPAC Name(1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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
SMILESCC1[C@@H]2OC(C)[C@@H](O[C@@H]3C[C@@H](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(C)O3)[C@@H]1C
InChIInChI=1S/C55H96O14/c1-22-21-42-56-35(14)43(22)64-50-30(9)24(3)45(37(16)58-50)66-52-32(11)26(5)47(39(18)60-52)68-54-34(13)28(7)49(41(20)62-54)69-55-33(12)27(6)48(40(19)61-55)67-53-31(10)25(4)46(38(17)59-53)65-51-29(8)23(2)44(63-42)36(15)57-51/h22-55H,21H2,1-20H3/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+/m1/s1
InChIKeyHFLFNKAWZXVIKQ-FDUIHCRCSA-N
XLogP9.57
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.36
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 with MolForge

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Related Compounds

(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
(1S,3S,6S,8S,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
CID 89335777
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
[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol
CID 131041848
(1S,3S,6S,8S,11S,13R,16S,18S,21S,23S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35-heptaethyl-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethyl-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 88911543
(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane
CID 10845554
(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073132
3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
CID 123680482
(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 90168302
2,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 59072321
(1R,2S,4R,5R,7S)-4-methoxy-7-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851120
(2S,3R)-2,3,4,6-tetramethyloxane
CID 162125825

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 89205460) is (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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]3C[C@@H](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(C)O3)[C@@H]1C.
What is the InChIKey of (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 HFLFNKAWZXVIKQ-FDUIHCRCSA-N. The full InChI is InChI=1S/C55H96O14/c1-22-21-42-56-35(14)43(22)64-50-30(9)24(3)45(37(16)58-50)66-52-32(11)26(5)47(39(18)60-52)68-54-34(13)28(7)49(41(20)62-54)69-55-33(12)27(6)48(40(19)61-55)67-53-31(10)25(4)46(38(17)59-53)65-51-29(8)23(2)44(63-42)36(15)57-51/h22-55H,21H2,1-20H3/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+/m1/s1.
What are the key properties of (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 981.36 g/mol, XLogP of 9.57, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,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-icosamethyl-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 89205460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).