(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

C32H50O8 — CID 14376441

IUPAC(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)C(C)(O)CC(O)CC(=O)[C@@H](O)C(O)C(C)CC(C)OC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1
InChIInChI=1S/C32H50O8/c1-19-13-20(2)15-28-27(40-28)12-10-8-9-11-21(3)31(37)39-24(6)16-22(4)29(35)30(36)26(34)17-25(33)18-32(7,38)23(5)14-19/h10-12,14,20,22,24-25,27-30,33,35-36,38H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20?,22?,24?,25?,27?,28?,29?,30-,32?/m1/s1
InChIKeyPYXZGBVSQBXPDQ-OGXJPWFUSA-N
MW562.74 g/mol
LogP4.11
Rot. Bonds

About (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (PubChem CID 14376441) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.

Molecular Properties

Compound Name(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
PubChem CID14376441
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)C(C)(O)CC(O)CC(=O)[C@@H](O)C(O)C(C)CC(C)OC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1
InChIInChI=1S/C32H50O8/c1-19-13-20(2)15-28-27(40-28)12-10-8-9-11-21(3)31(37)39-24(6)16-22(4)29(35)30(36)26(34)17-25(33)18-32(7,38)23(5)14-19/h10-12,14,20,22,24-25,27-30,33,35-36,38H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20?,22?,24?,25?,27?,28?,29?,30-,32?/m1/s1
InChIKeyPYXZGBVSQBXPDQ-OGXJPWFUSA-N
XLogP4.11
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.11
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,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione with MolForge

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Related Compounds

(3E,7E,15E)-10,17,19,22,23-pentahydroxy-9-methoxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
CID 42628602
(1R,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
CID 71614195
(1S,2S,6E,10S,12R,13S,14R,17S,19R,20E,24R,26R)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-2-(2-nitrophenyl)selanyl-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione
CID 71614197
(1S,2E,6E,11R,13S,14S,15R,18S,20S,21E,25S,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
CID 162868455
(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
(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
CID 177419152
(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione
CID 162927113
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
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(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione
CID 44537411
(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The IUPAC name of (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (CID 14376441) is (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.
What is the SMILES notation for (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The canonical SMILES for (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is C=C1/C=C(\C)C(C)(O)CC(O)CC(=O)[C@@H](O)C(O)C(C)CC(C)OC(=O)/C(C)=C/CC/C=C/C2OC2CC(C)C1.
What is the InChIKey of (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The InChIKey is PYXZGBVSQBXPDQ-OGXJPWFUSA-N. The full InChI is InChI=1S/C32H50O8/c1-19-13-20(2)15-28-27(40-28)12-10-8-9-11-21(3)31(37)39-24(6)16-22(4)29(35)30(36)26(34)17-25(33)18-32(7,38)23(5)14-19/h10-12,14,20,22,24-25,27-30,33,35-36,38H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20?,22?,24?,25?,27?,28?,29?,30-,32?/m1/s1.
What are the key properties of (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
(2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-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 4.11, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,14S,20E)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is sourced from PubChem (CID 14376441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).