4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid

C38H54O8 — CID 5149276

IUPAC4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid
SMILESCC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O
InChIInChI=1S/C38H54O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h14,16,20-23,26-27,33,39,41H,9-13,15,17-19H2,1-8H3,(H,42,43)
InChIKeyZZGVJHSBRGZEML-UHFFFAOYSA-N
MW638.84 g/mol
LogP7.35
Rot. Bonds11

About 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid

4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid (PubChem CID 5149276) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid
PubChem CID5149276
Molecular FormulaC38H54O8
Molecular Weight638.84 g/mol
Exact Mass638.38
IUPAC Name4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid
SMILESCC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O
InChIInChI=1S/C38H54O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h14,16,20-23,26-27,33,39,41H,9-13,15,17-19H2,1-8H3,(H,42,43)
InChIKeyZZGVJHSBRGZEML-UHFFFAOYSA-N
XLogP7.35
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid (CID 5149276) is 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid is CC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O.
What is the InChIKey of 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid?
The InChIKey is ZZGVJHSBRGZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h14,16,20-23,26-27,33,39,41H,9-13,15,17-19H2,1-8H3,(H,42,43).
What are the key properties of 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid?
4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid has a molecular weight of 638.84 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbutyl)-8-(4-methylpentyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbutanoic acid is sourced from PubChem (CID 5149276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).