12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C37H50O10 — CID 162838551

IUPAC12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CCCCCCCO)OC(=O)C3OC321
InChIInChI=1S/C37H50O10/c1-32(2)25-24(39)26(40)34(4)23(36(25)20-44-31(42)35(30(36)47-32)15-9-10-16-35)13-17-33(3)27(45-29(41)28-37(33,34)46-28)21-14-19-43-22(21)12-8-6-5-7-11-18-38/h14,19,23,25-28,30,38,40H,5-13,15-18,20H2,1-4H3
InChIKeySKKYBVYSOXQUGR-UHFFFAOYSA-N
MW654.80 g/mol
LogP4.76
Rot. Bonds8

About 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 162838551) has the molecular formula C37H50O10 and a molecular weight of 654.80 g/mol. Its IUPAC name is 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 CID162838551
Molecular FormulaC37H50O10
Molecular Weight654.80 g/mol
Exact Mass654.34
IUPAC Name12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CCCCCCCO)OC(=O)C3OC321
InChIInChI=1S/C37H50O10/c1-32(2)25-24(39)26(40)34(4)23(36(25)20-44-31(42)35(30(36)47-32)15-9-10-16-35)13-17-33(3)27(45-29(41)28-37(33,34)46-28)21-14-19-43-22(21)12-8-6-5-7-11-18-38/h14,19,23,25-28,30,38,40H,5-13,15-18,20H2,1-4H3
InChIKeySKKYBVYSOXQUGR-UHFFFAOYSA-N
XLogP4.76
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 162838551) is 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CCCCCCCO)OC(=O)C3OC321.
What is the InChIKey of 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 SKKYBVYSOXQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O10/c1-32(2)25-24(39)26(40)34(4)23(36(25)20-44-31(42)35(30(36)47-32)15-9-10-16-35)13-17-33(3)27(45-29(41)28-37(33,34)46-28)21-14-19-43-22(21)12-8-6-5-7-11-18-38/h14,19,23,25-28,30,38,40H,5-13,15-18,20H2,1-4H3.
What are the key properties of 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 654.80 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-19-[2-(7-hydroxyheptyl)furan-3-yl]-9,9,13,20-tetramethylspiro[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 162838551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).