(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one

C22H42O7 — CID 162935717

IUPAC(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one
SMILESCCC[C@H](C)/C=C/C(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC
InChIInChI=1S/C22H42O7/c1-7-9-15(3)10-11-16(23)21(5,28)13-12-17(24)22(6,29)19(26)14-18(25)20(4,27)8-2/h10-11,15,17-19,24-29H,7-9,12-14H2,1-6H3/b11-10+/t15-,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyROJKRLZBQTVDQH-OTOXSGAJSA-N
MW418.57 g/mol
LogP1.46
Rot. Bonds14

About (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one

(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one (PubChem CID 162935717) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one.

Molecular Properties

Compound Name(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one
PubChem CID162935717
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one
SMILESCCC[C@H](C)/C=C/C(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC
InChIInChI=1S/C22H42O7/c1-7-9-15(3)10-11-16(23)21(5,28)13-12-17(24)22(6,29)19(26)14-18(25)20(4,27)8-2/h10-11,15,17-19,24-29H,7-9,12-14H2,1-6H3/b11-10+/t15-,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyROJKRLZBQTVDQH-OTOXSGAJSA-N
XLogP1.46
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one?
The IUPAC name of (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one (CID 162935717) is (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one.
What is the SMILES notation for (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one?
The canonical SMILES for (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one is CCC[C@H](C)/C=C/C(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC.
What is the InChIKey of (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one?
The InChIKey is ROJKRLZBQTVDQH-OTOXSGAJSA-N. The full InChI is InChI=1S/C22H42O7/c1-7-9-15(3)10-11-16(23)21(5,28)13-12-17(24)22(6,29)19(26)14-18(25)20(4,27)8-2/h10-11,15,17-19,24-29H,7-9,12-14H2,1-6H3/b11-10+/t15-,17-,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one?
(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one has a molecular weight of 418.57 g/mol, XLogP of 1.46, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one is sourced from PubChem (CID 162935717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).