(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one

C33H48O6 — CID 10030210

IUPAC(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one
SMILESC=CC/C=C\C=C(C)/C=C/C1OC(=O)CC(O)CC(O)/C=C/CC(=C)CC(O)CC/C=C/CC(O)/C=C/C1C
InChIInChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8+,17-12+,20-19+,21-18+,25-13-
InChIKeyGXWAJHCYRDABLE-SMHIWBEXSA-N
MW540.74 g/mol
LogP5.58
Rot. Bonds5

About (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one

(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one (PubChem CID 10030210) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one.

Molecular Properties

Compound Name(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one
PubChem CID10030210
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one
SMILESC=CC/C=C\C=C(C)/C=C/C1OC(=O)CC(O)CC(O)/C=C/CC(=C)CC(O)CC/C=C/CC(O)/C=C/C1C
InChIInChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8+,17-12+,20-19+,21-18+,25-13-
InChIKeyGXWAJHCYRDABLE-SMHIWBEXSA-N
XLogP5.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one?
The IUPAC name of (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one (CID 10030210) is (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one.
What is the SMILES notation for (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one?
The canonical SMILES for (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one is C=CC/C=C\C=C(C)/C=C/C1OC(=O)CC(O)CC(O)/C=C/CC(=C)CC(O)CC/C=C/CC(O)/C=C/C1C.
What is the InChIKey of (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one?
The InChIKey is GXWAJHCYRDABLE-SMHIWBEXSA-N. The full InChI is InChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8+,17-12+,20-19+,21-18+,25-13-.
What are the key properties of (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one?
(7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one has a molecular weight of 540.74 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one is sourced from PubChem (CID 10030210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).