(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one

C39H72O7 — CID 54580079

IUPAC(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C39H72O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(40)29-34(41)30-35(42)31-36(43)32-38-37(44)27-28-39(45)46-38/h13-14,27-28,33-38,40-44H,2-12,15-26,29-32H2,1H3/b14-13-/t33-,34+,35+,36+,37+,38+/m1/s1
InChIKeyIYFVWZYAWMVWIB-ILJMMYCOSA-N
MW653.00 g/mol
LogP8.38
Rot. Bonds32

About (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one

(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one (PubChem CID 54580079) has the molecular formula C39H72O7 and a molecular weight of 653.00 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one
PubChem CID54580079
Molecular FormulaC39H72O7
Molecular Weight653.00 g/mol
Exact Mass652.53
IUPAC Name(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C39H72O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(40)29-34(41)30-35(42)31-36(43)32-38-37(44)27-28-39(45)46-38/h13-14,27-28,33-38,40-44H,2-12,15-26,29-32H2,1H3/b14-13-/t33-,34+,35+,36+,37+,38+/m1/s1
InChIKeyIYFVWZYAWMVWIB-ILJMMYCOSA-N
XLogP8.38
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one (CID 54580079) is (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one?
The InChIKey is IYFVWZYAWMVWIB-ILJMMYCOSA-N. The full InChI is InChI=1S/C39H72O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(40)29-34(41)30-35(42)31-36(43)32-38-37(44)27-28-39(45)46-38/h13-14,27-28,33-38,40-44H,2-12,15-26,29-32H2,1H3/b14-13-/t33-,34+,35+,36+,37+,38+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one?
(2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one has a molecular weight of 653.00 g/mol, XLogP of 8.38, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(Z,2S,4S,6S,8R)-2,4,6,8-tetrahydroxytetratriacont-21-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 54580079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).