5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol

C102H156O24 — CID 10996936

IUPAC5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)C2
InChIInChI=1S/C102H156O24/c1-97(2,3)85-61-73-55-79-67-88(100(10,11)12)69-81(94(79)124-52-49-121-46-43-118-40-37-115-34-31-112-28-25-109-22-19-103)57-75-63-86(98(4,5)6)65-77(92(75)107)59-83-71-90(102(16,17)18)72-84(96(83)126-54-51-123-48-45-120-42-39-117-36-33-114-30-27-111-24-21-105)60-78-66-87(99(7,8)9)64-76(93(78)108)58-82-70-89(101(13,14)15)68-80(56-74(62-85)91(73)106)95(82)125-53-50-122-47-44-119-41-38-116-35-32-113-29-26-110-23-20-104/h61-72,103-108H,19-60H2,1-18H3
InChIKeyLATMZWMTHZFYBE-UHFFFAOYSA-N
MW1766.35 g/mol
LogP14.81
Rot. Bonds54

About 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol

5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol (PubChem CID 10996936) has the molecular formula C102H156O24 and a molecular weight of 1766.35 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol.

Molecular Properties

Compound Name5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol
PubChem CID10996936
Molecular FormulaC102H156O24
Molecular Weight1766.35 g/mol
Exact Mass1765.10
IUPAC Name5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)C2
InChIInChI=1S/C102H156O24/c1-97(2,3)85-61-73-55-79-67-88(100(10,11)12)69-81(94(79)124-52-49-121-46-43-118-40-37-115-34-31-112-28-25-109-22-19-103)57-75-63-86(98(4,5)6)65-77(92(75)107)59-83-71-90(102(16,17)18)72-84(96(83)126-54-51-123-48-45-120-42-39-117-36-33-114-30-27-111-24-21-105)60-78-66-87(99(7,8)9)64-76(93(78)108)58-82-70-89(101(13,14)15)68-80(56-74(62-85)91(73)106)95(82)125-53-50-122-47-44-119-41-38-116-35-32-113-29-26-110-23-20-104/h61-72,103-108H,19-60H2,1-18H3
InChIKeyLATMZWMTHZFYBE-UHFFFAOYSA-N
XLogP14.81
TPSA287.52 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001766.35
LogP ≤ 514.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol?
The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol (CID 10996936) is 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol.
What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol?
The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCOCCO)C2.
What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol?
The InChIKey is LATMZWMTHZFYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H156O24/c1-97(2,3)85-61-73-55-79-67-88(100(10,11)12)69-81(94(79)124-52-49-121-46-43-118-40-37-115-34-31-112-28-25-109-22-19-103)57-75-63-86(98(4,5)6)65-77(92(75)107)59-83-71-90(102(16,17)18)72-84(96(83)126-54-51-123-48-45-120-42-39-117-36-33-114-30-27-111-24-21-105)60-78-66-87(99(7,8)9)64-76(93(78)108)58-82-70-89(101(13,14)15)68-80(56-74(62-85)91(73)106)95(82)125-53-50-122-47-44-119-41-38-116-35-32-113-29-26-110-23-20-104/h61-72,103-108H,19-60H2,1-18H3.
What are the key properties of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol?
5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol has a molecular weight of 1766.35 g/mol, XLogP of 14.81, 54 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol is sourced from PubChem (CID 10996936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).