(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

C32H50O8 — CID 100959883

IUPAC(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)C(C)CC(O)CC(=O)C(O)C(O)C(C)C(CO)COC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1
InChIInChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-25(17-33)24(6)30(36)31(37)27(35)16-26(34)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+
InChIKeySSGFSLNVBOCQPW-SSDFMNQPSA-N
MW562.74 g/mol
LogP3.82
Rot. Bonds1

About (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (PubChem CID 100959883) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.

Molecular Properties

Compound Name(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
PubChem CID100959883
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)C(C)CC(O)CC(=O)C(O)C(O)C(C)C(CO)COC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1
InChIInChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-25(17-33)24(6)30(36)31(37)27(35)16-26(34)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+
InChIKeySSGFSLNVBOCQPW-SSDFMNQPSA-N
XLogP3.82
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The IUPAC name of (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (CID 100959883) is (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.
What is the SMILES notation for (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The canonical SMILES for (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is C=C1/C=C(\C)C(C)CC(O)CC(=O)C(O)C(O)C(C)C(CO)COC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1.
What is the InChIKey of (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The InChIKey is SSGFSLNVBOCQPW-SSDFMNQPSA-N. The full InChI is InChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-25(17-33)24(6)30(36)31(37)27(35)16-26(34)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9+,21-10+,22-13+.
What are the key properties of (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
(2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione has a molecular weight of 562.74 g/mol, XLogP of 3.82, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,20E)-13,14,17-trihydroxy-11-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is sourced from PubChem (CID 100959883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).