27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

C34H38O9 — CID 162854582

IUPAC27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CCCCC4C#CCC4(c5ccoc5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C34H38O9/c1-29(2)25-24(36)26(37)33-20-9-5-4-7-18(20)8-6-12-32(19-11-14-39-16-19)30(3,34(33)27(42-34)28(38)43-32)13-10-21(33)31(25)17-40-23(35)15-22(31)41-29/h11,14,16,18,20-22,25-27,37H,4-5,7,9-10,12-13,15,17H2,1-3H3
InChIKeyWKPCMBCAJLKIJQ-UHFFFAOYSA-N
MW590.67 g/mol
LogP3.46
Rot. Bonds1

About 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (PubChem CID 162854582) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

Molecular Properties

Compound Name27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
PubChem CID162854582
Molecular FormulaC34H38O9
Molecular Weight590.67 g/mol
Exact Mass590.25
IUPAC Name27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
SMILESCC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CCCCC4C#CCC4(c5ccoc5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C34H38O9/c1-29(2)25-24(36)26(37)33-20-9-5-4-7-18(20)8-6-12-32(19-11-14-39-16-19)30(3,34(33)27(42-34)28(38)43-32)13-10-21(33)31(25)17-40-23(35)15-22(31)41-29/h11,14,16,18,20-22,25-27,37H,4-5,7,9-10,12-13,15,17H2,1-3H3
InChIKeyWKPCMBCAJLKIJQ-UHFFFAOYSA-N
XLogP3.46
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The IUPAC name of 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (CID 162854582) is 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.
What is the SMILES notation for 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The canonical SMILES for 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C12C4CCCCC4C#CCC4(c5ccoc5)OC(=O)C5OC51C4(C)CCC32.
What is the InChIKey of 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The InChIKey is WKPCMBCAJLKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O9/c1-29(2)25-24(36)26(37)33-20-9-5-4-7-18(20)8-6-12-32(19-11-14-39-16-19)30(3,34(33)27(42-34)28(38)43-32)13-10-21(33)31(25)17-40-23(35)15-22(31)41-29/h11,14,16,18,20-22,25-27,37H,4-5,7,9-10,12-13,15,17H2,1-3H3.
What are the key properties of 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione has a molecular weight of 590.67 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is sourced from PubChem (CID 162854582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).