(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

C25H38O4 — CID 51356545

IUPAC(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@@H]1C/C=C(C)/C=C(\C)[C@H](O)[C@@H](CC)/C=C(\C)[C@@H](O)C/C=C/C=C(\C)C(=O)O1
InChIInChI=1S/C25H38O4/c1-7-21-16-19(5)23(26)12-10-9-11-18(4)25(28)29-22(8-2)14-13-17(3)15-20(6)24(21)27/h9-11,13,15-16,21-24,26-27H,7-8,12,14H2,1-6H3/b10-9+,17-13+,18-11+,19-16+,20-15+/t21-,22+,23-,24-/m0/s1
InChIKeyZYMOTLXHSKMQSH-TYFPICQPSA-N
MW402.58 g/mol
LogP5.19
Rot. Bonds2

About (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (PubChem CID 51356545) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
PubChem CID51356545
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@@H]1C/C=C(C)/C=C(\C)[C@H](O)[C@@H](CC)/C=C(\C)[C@@H](O)C/C=C/C=C(\C)C(=O)O1
InChIInChI=1S/C25H38O4/c1-7-21-16-19(5)23(26)12-10-9-11-18(4)25(28)29-22(8-2)14-13-17(3)15-20(6)24(21)27/h9-11,13,15-16,21-24,26-27H,7-8,12,14H2,1-6H3/b10-9+,17-13+,18-11+,19-16+,20-15+/t21-,22+,23-,24-/m0/s1
InChIKeyZYMOTLXHSKMQSH-TYFPICQPSA-N
XLogP5.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one with MolForge

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Related Compounds

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CID 6440973
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Dictyostatin
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(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
CID 155535066
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
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Fiscpropionate A
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Macrolactin U
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Chaxalactin B
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Frequently Asked Questions

What is the IUPAC name of (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The IUPAC name of (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (CID 51356545) is (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.
What is the SMILES notation for (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The canonical SMILES for (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is CC[C@@H]1C/C=C(C)/C=C(\C)[C@H](O)[C@@H](CC)/C=C(\C)[C@@H](O)C/C=C/C=C(\C)C(=O)O1.
What is the InChIKey of (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The InChIKey is ZYMOTLXHSKMQSH-TYFPICQPSA-N. The full InChI is InChI=1S/C25H38O4/c1-7-21-16-19(5)23(26)12-10-9-11-18(4)25(28)29-22(8-2)14-13-17(3)15-20(6)24(21)27/h9-11,13,15-16,21-24,26-27H,7-8,12,14H2,1-6H3/b10-9+,17-13+,18-11+,19-16+,20-15+/t21-,22+,23-,24-/m0/s1.
What are the key properties of (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one has a molecular weight of 402.58 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is sourced from PubChem (CID 51356545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).