(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid

C26H32O12 — CID 155553623

IUPAC(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
SMILESCCCCCC[C@H](O)[C@@H]1/C(C(=O)O)=C(/C(=O)O)C[C@H]([C@@H](O)[C@H]2CC=CC(=O)O2)CC2=C(C(=O)OC2=O)[C@H]1O
InChIInChI=1S/C26H32O12/c1-2-3-4-5-7-15(27)20-18(24(33)34)13(23(31)32)10-12(21(29)16-8-6-9-17(28)37-16)11-14-19(22(20)30)26(36)38-25(14)35/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3,(H,31,32)(H,33,34)/b18-13-/t12-,15-,16+,20+,21+,22+/m0/s1
InChIKeyZPAIQXYFQVKHBP-AGLLGGRASA-N
MW536.53 g/mol
LogP0.78
Rot. Bonds10

About (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid

(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid (PubChem CID 155553623) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
PubChem CID155553623
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
SMILESCCCCCC[C@H](O)[C@@H]1/C(C(=O)O)=C(/C(=O)O)C[C@H]([C@@H](O)[C@H]2CC=CC(=O)O2)CC2=C(C(=O)OC2=O)[C@H]1O
InChIInChI=1S/C26H32O12/c1-2-3-4-5-7-15(27)20-18(24(33)34)13(23(31)32)10-12(21(29)16-8-6-9-17(28)37-16)11-14-19(22(20)30)26(36)38-25(14)35/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3,(H,31,32)(H,33,34)/b18-13-/t12-,15-,16+,20+,21+,22+/m0/s1
InChIKeyZPAIQXYFQVKHBP-AGLLGGRASA-N
XLogP0.78
TPSA204.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The IUPAC name of (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid (CID 155553623) is (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid.
What is the SMILES notation for (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The canonical SMILES for (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid is CCCCCC[C@H](O)[C@@H]1/C(C(=O)O)=C(/C(=O)O)C[C@H]([C@@H](O)[C@H]2CC=CC(=O)O2)CC2=C(C(=O)OC2=O)[C@H]1O.
What is the InChIKey of (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
The InChIKey is ZPAIQXYFQVKHBP-AGLLGGRASA-N. The full InChI is InChI=1S/C26H32O12/c1-2-3-4-5-7-15(27)20-18(24(33)34)13(23(31)32)10-12(21(29)16-8-6-9-17(28)37-16)11-14-19(22(20)30)26(36)38-25(14)35/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3,(H,31,32)(H,33,34)/b18-13-/t12-,15-,16+,20+,21+,22+/m0/s1.
What are the key properties of (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid?
(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid has a molecular weight of 536.53 g/mol, XLogP of 0.78, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid is sourced from PubChem (CID 155553623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).