19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C36H50O12 — CID 162824774

IUPAC19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC(CCCCCCO)C(O)CO)OC(=O)C3OC321
InChIInChI=1S/C36H50O12/c1-32(2)27-26(41)28(42)34(4)23(35(27)18-45-25(40)16-24(35)47-32)10-12-33(3)29(46-31(43)30-36(33,34)48-30)20-11-14-44-22(20)15-19(21(39)17-38)9-7-5-6-8-13-37/h11,14,19,21,23-24,27-30,37-39,42H,5-10,12-13,15-18H2,1-4H3
InChIKeyZDBWCPARFBVHOB-UHFFFAOYSA-N
MW674.78 g/mol
LogP2.56
Rot. Bonds11

About 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162824774) has the molecular formula C36H50O12 and a molecular weight of 674.78 g/mol. Its IUPAC name is 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162824774
Molecular FormulaC36H50O12
Molecular Weight674.78 g/mol
Exact Mass674.33
IUPAC Name19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC(CCCCCCO)C(O)CO)OC(=O)C3OC321
InChIInChI=1S/C36H50O12/c1-32(2)27-26(41)28(42)34(4)23(35(27)18-45-25(40)16-24(35)47-32)10-12-33(3)29(46-31(43)30-36(33,34)48-30)20-11-14-44-22(20)15-19(21(39)17-38)9-7-5-6-8-13-37/h11,14,19,21,23-24,27-30,37-39,42H,5-10,12-13,15-18H2,1-4H3
InChIKeyZDBWCPARFBVHOB-UHFFFAOYSA-N
XLogP2.56
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162824774) is 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC(CCCCCCO)C(O)CO)OC(=O)C3OC321.
What is the InChIKey of 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is ZDBWCPARFBVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O12/c1-32(2)27-26(41)28(42)34(4)23(35(27)18-45-25(40)16-24(35)47-32)10-12-33(3)29(46-31(43)30-36(33,34)48-30)20-11-14-44-22(20)15-19(21(39)17-38)9-7-5-6-8-13-37/h11,14,19,21,23-24,27-30,37-39,42H,5-10,12-13,15-18H2,1-4H3.
What are the key properties of 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 674.78 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2-[2-(1,2-dihydroxyethyl)-8-hydroxyoctyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162824774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).