12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C39H54O9 — CID 162839269

IUPAC12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)C5(CCCC5)C2OC(C)(CCC(C)C)C4C(=O)C(O)C13C
InChIInChI=1S/C39H54O9/c1-7-8-9-12-24-23(15-20-44-24)29-34(4)18-14-25-36(6,39(34)30(47-39)31(42)46-29)28(41)26(40)27-35(5,19-13-22(2)3)48-32-37(16-10-11-17-37)33(43)45-21-38(25,27)32/h15,20,22,25,27-30,32,41H,7-14,16-19,21H2,1-6H3
InChIKeySXTMAFCPXQENSG-UHFFFAOYSA-N
MW666.85 g/mol
LogP6.43
Rot. Bonds8

About 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162839269) has the molecular formula C39H54O9 and a molecular weight of 666.85 g/mol. Its IUPAC name is 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

Compound Name12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
PubChem CID162839269
Molecular FormulaC39H54O9
Molecular Weight666.85 g/mol
Exact Mass666.38
IUPAC Name12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)C5(CCCC5)C2OC(C)(CCC(C)C)C4C(=O)C(O)C13C
InChIInChI=1S/C39H54O9/c1-7-8-9-12-24-23(15-20-44-24)29-34(4)18-14-25-36(6,39(34)30(47-39)31(42)46-29)28(41)26(40)27-35(5,19-13-22(2)3)48-32-37(16-10-11-17-37)33(43)45-21-38(25,27)32/h15,20,22,25,27-30,32,41H,7-14,16-19,21H2,1-6H3
InChIKeySXTMAFCPXQENSG-UHFFFAOYSA-N
XLogP6.43
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The IUPAC name of 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162839269) is 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.
What is the SMILES notation for 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The canonical SMILES for 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)C5(CCCC5)C2OC(C)(CCC(C)C)C4C(=O)C(O)C13C.
What is the InChIKey of 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The InChIKey is SXTMAFCPXQENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O9/c1-7-8-9-12-24-23(15-20-44-24)29-34(4)18-14-25-36(6,39(34)30(47-39)31(42)46-29)28(41)26(40)27-35(5,19-13-22(2)3)48-32-37(16-10-11-17-37)33(43)45-21-38(25,27)32/h15,20,22,25,27-30,32,41H,7-14,16-19,21H2,1-6H3.
What are the key properties of 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 666.85 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162839269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).