6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid

C42H52O8 — CID 162834899

IUPAC6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
SMILESCC(C(=O)O)=C(O)C(O)CC(C)C12CCCC34C5=C(C(=O)CC13C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C5(O)C=CC4(O)C2
InChIInChI=1S/C42H52O8/c1-24(21-28(43)32(46)25(2)35(47)48)39-16-10-17-42-34-31(29(44)22-38(39,42)6)37(5)18-15-30(45)36(3,4)33(37)27(14-13-26-11-8-7-9-12-26)41(34,50)20-19-40(42,49)23-39/h7-9,11-14,19-20,24,27-28,33,43,46,49-50H,10,15-18,21-23H2,1-6H3,(H,47,48)
InChIKeyOQOAZEATHIARMP-UHFFFAOYSA-N
MW684.87 g/mol
LogP6.51
Rot. Bonds7

About 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid

6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid (PubChem CID 162834899) has the molecular formula C42H52O8 and a molecular weight of 684.87 g/mol. Its IUPAC name is 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
PubChem CID162834899
Molecular FormulaC42H52O8
Molecular Weight684.87 g/mol
Exact Mass684.37
IUPAC Name6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
SMILESCC(C(=O)O)=C(O)C(O)CC(C)C12CCCC34C5=C(C(=O)CC13C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C5(O)C=CC4(O)C2
InChIInChI=1S/C42H52O8/c1-24(21-28(43)32(46)25(2)35(47)48)39-16-10-17-42-34-31(29(44)22-38(39,42)6)37(5)18-15-30(45)36(3,4)33(37)27(14-13-26-11-8-7-9-12-26)41(34,50)20-19-40(42,49)23-39/h7-9,11-14,19-20,24,27-28,33,43,46,49-50H,10,15-18,21-23H2,1-6H3,(H,47,48)
InChIKeyOQOAZEATHIARMP-UHFFFAOYSA-N
XLogP6.51
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid with MolForge

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Related Compounds

(E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
CID 163095451
(Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
CID 162823846
(2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid
CID 163043184
5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid
CID 162834428
5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
CID 163075638
6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]hept-2-enoic acid
CID 162840114
(4R)-4-[(1R,2R,2'S,5R,6S,7'R,8'S,9'S,12'S,15'S,19'R)-15'-cyclopentyl-2-(diaminomethylideneamino)-9',12'-dihydroxy-2',6,6',6',19'-pentamethyl-5',17'-dioxo-8'-(2-phenylethenyl)spiro[cyclohex-3-ene-5,14'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-diene]-1-yl]-4-hydroxy-2-methylbut-2-enoic acid
CID 163052819
5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid
CID 163127238
(2E,4S)-2-[(1S,3'R,4aS,7S,8R,8aS,9'S,13'S,14'S,15'S,16'R,19'R,22'R)-4a-(diaminomethylideneamino)-1,16',19'-trihydroxy-8,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]-4-hydroxypentanoic acid
CID 162842869
4-[2-(diaminomethylideneamino)-9',12'-dihydroxy-2',6,6',6',15',19'-hexamethyl-5',17'-dioxo-8'-(2-phenylethenyl)spiro[cyclohex-3-ene-5,14'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadec-1(18)-ene]-1-yl]-4-hydroxy-2-methylbut-2-enoic acid
CID 162840490
(3'R,4aS,4bS,5R,6S,8aS,9'S,13'S,14'S,15'R,16'R,19'R,22'R)-8a-(diaminomethylideneamino)-4a,16',19'-trihydroxy-5,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,4b,5,9,10-hexahydro-2H-phenanthrene-6,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-1-carboxylic acid
CID 163097821
(2E)-2-[(1S,3'R,4aS,7S,8R,8aS,9'S,13'S,14'S,15'R,16'R,19'R,22'R)-4a-(diaminomethylideneamino)-1,16',19'-trihydroxy-8,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]-4-(methylamino)butanoic acid
CID 162976956

Frequently Asked Questions

What is the IUPAC name of 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?
The IUPAC name of 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid (CID 162834899) is 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid.
What is the SMILES notation for 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?
The canonical SMILES for 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid is CC(C(=O)O)=C(O)C(O)CC(C)C12CCCC34C5=C(C(=O)CC13C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C5(O)C=CC4(O)C2.
What is the InChIKey of 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?
The InChIKey is OQOAZEATHIARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O8/c1-24(21-28(43)32(46)25(2)35(47)48)39-16-10-17-42-34-31(29(44)22-38(39,42)6)37(5)18-15-30(45)36(3,4)33(37)27(14-13-26-11-8-7-9-12-26)41(34,50)20-19-40(42,49)23-39/h7-9,11-14,19-20,24,27-28,33,43,46,49-50H,10,15-18,21-23H2,1-6H3,(H,47,48).
What are the key properties of 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid?
6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid has a molecular weight of 684.87 g/mol, XLogP of 6.51, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 162834899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).