(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
C63H112O14 — CID 88911543
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCCC1O[C@@H]2O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](O[C@@H]6C(CC)O[C@@H](O[C@@H]7C(CC)O[C@@H](O[C@@H]8C(CC)O[C@@H](O[C@H]1[C@H](C)C2C)C(C)[C@H]8C)C(C)[C@H]7C)C(C)[C@H]6C)C(C)[C@H]5C)C(C)[C@H]4C)C(C)[C@H]3C
InChIInChI=1S/C63H112O14/c1-22-43-50-29(8)36(15)57(64-43)72-51-31(10)38(17)59(66-44(51)23-2)74-53-33(12)40(19)61(68-46(53)25-4)76-55-35(14)42(21)63(70-48(55)27-6)77-56-34(13)41(20)62(69-49(56)28-7)75-54-32(11)39(18)60(67-47(54)26-5)73-52-30(9)37(16)58(71-50)65-45(52)24-3/h29-63H,22-28H2,1-21H3/t29-,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+,57-,58+,59+,60+,61+,62+,63+/m1/s1
InChIKeyVSENFFSWCDNHRA-IRXJGPPZSA-N
MW1093.57 g/mol
LogP12.55
Rot. Bonds7
About (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
(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 (PubChem CID 88911543) has the molecular formula C63H112O14 and a molecular weight of 1093.57 g/mol. Its IUPAC name is (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.
Molecular Properties
| Compound Name | (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 |
|---|---|
| PubChem CID | 88911543 |
| Molecular Formula | C63H112O14 |
| Molecular Weight | 1093.57 g/mol |
| Exact Mass | 1092.81 |
| IUPAC Name | (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 |
| SMILES | CCC1O[C@@H]2O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](O[C@@H]6C(CC)O[C@@H](O[C@@H]7C(CC)O[C@@H](O[C@@H]8C(CC)O[C@@H](O[C@H]1[C@H](C)C2C)C(C)[C@H]8C)C(C)[C@H]7C)C(C)[C@H]6C)C(C)[C@H]5C)C(C)[C@H]4C)C(C)[C@H]3C |
| InChI | InChI=1S/C63H112O14/c1-22-43-50-29(8)36(15)57(64-43)72-51-31(10)38(17)59(66-44(51)23-2)74-53-33(12)40(19)61(68-46(53)25-4)76-55-35(14)42(21)63(70-48(55)27-6)77-56-34(13)41(20)62(69-49(56)28-7)75-54-32(11)39(18)60(67-47(54)26-5)73-52-30(9)37(16)58(71-50)65-45(52)24-3/h29-63H,22-28H2,1-21H3/t29-,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+,57-,58+,59+,60+,61+,62+,63+/m1/s1 |
| InChIKey | VSENFFSWCDNHRA-IRXJGPPZSA-N |
| XLogP | 12.55 |
| TPSA | 129.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1093.57 |
| LogP ≤ 5 | 12.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1O[C@@H]2O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](O[C@@H]6C(CC)O[C@@H](O[C@@H]7C(CC)O[C@@H](O[C@@H]8C(CC)O[C@@H](O[C@H]1[C@H](C)C2C)C(C)[C@H]8C)C(C)[C@H]7C)C(C)[C@H]6C)C(C)[C@H]5C)C(C)[C@H]4C)C(C)[C@H]3C.
What is the InChIKey of (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?
The InChIKey is VSENFFSWCDNHRA-IRXJGPPZSA-N. The full InChI is InChI=1S/C63H112O14/c1-22-43-50-29(8)36(15)57(64-43)72-51-31(10)38(17)59(66-44(51)23-2)74-53-33(12)40(19)61(68-46(53)25-4)76-55-35(14)42(21)63(70-48(55)27-6)77-56-34(13)41(20)62(69-49(56)28-7)75-54-32(11)39(18)60(67-47(54)26-5)73-52-30(9)37(16)58(71-50)65-45(52)24-3/h29-63H,22-28H2,1-21H3/t29-,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+,57-,58+,59+,60+,61+,62+,63+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1093.57 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88911543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 88911543 — identifiers, structure, computed properties (public domain)
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