[(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol

C63H109NO15 — CID 90686159

About [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol

[(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol (PubChem CID 90686159) has the molecular formula C63H109NO15 and a molecular weight of 1120.56 g/mol. Its IUPAC name is [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol.

Molecular Properties

• Compound Name: [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol
• PubChem CID: 90686159
• Molecular Formula: C63H109NO15
• Molecular Weight: 1120.56 g/mol
• Exact Mass: 1119.78
• IUPAC Name: [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol
• SMILES: [C-]#[N+]C(O)[C@H]1O[C@@H]2O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]1C(C)C2C
• InChI: InChI=1S/C63H109NO15/c1-22-42-48-29(8)36(15)58(67-42)74-50-31(10)38(17)60(69-44(50)24-3)76-52-33(12)40(19)62(71-46(52)26-5)78-54-34(13)41(20)63(79-55(54)56(65)64-21)77-53-32(11)39(18)61(70-47(53)27-6)75-51-30(9)37(16)59(68-45(51)25-4)73-49-28(7)35(14)57(72-48)66-43(49)23-2/h28-63,65H,22-27H2,1-20H3/t28?,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?,57-,58-,59-,60-,61-,62-,63+/m1/s1
• InChIKey: SOEBTSYBXDOVRT-NXZACFLDSA-N
• XLogP: 11.37
• TPSA: 153.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.56
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol?

The IUPAC name of [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol (CID 90686159) is [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol.

What is the SMILES notation for [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol?

The canonical SMILES for [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol is [C-]#[N+]C(O)[C@H]1O[C@@H]2O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]3C(C)C(C)[C@H](O[C@@H]3CC)O[C@H]1C(C)C2C.

What is the InChIKey of [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol?

The InChIKey is SOEBTSYBXDOVRT-NXZACFLDSA-N. The full InChI is InChI=1S/C63H109NO15/c1-22-42-48-29(8)36(15)58(67-42)74-50-31(10)38(17)60(69-44(50)24-3)76-52-33(12)40(19)62(71-46(52)26-5)78-54-34(13)41(20)63(79-55(54)56(65)64-21)77-53-32(11)39(18)61(70-47(53)27-6)75-51-30(9)37(16)59(68-45(51)25-4)73-49-28(7)35(14)57(72-48)66-43(49)23-2/h28-63,65H,22-27H2,1-20H3/t28?,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?,57-,58-,59-,60-,61-,62-,63+/m1/s1.

What are the key properties of [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol?

[(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol has a molecular weight of 1120.56 g/mol, XLogP of 11.37, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6S,8S,10S,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R)-5,15,20,25,30,35-hexaethyl-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]nonatetracontan-10-yl]-isocyanomethanol is sourced from PubChem (CID 90686159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).