[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate

C38H60O9 — CID 163053494

IUPAC[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)CC(C)=CCC[C@@]1(CO)O[C@H]21
InChIInChI=1S/C38H60O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(40)25-32(41)44-23-21-28(3)36(42)45-31-24-27(2)19-18-22-38(26-39)35(47-38)34-33(31)29(4)37(43)46-34/h19,21,30-31,33-35,39-40H,4-18,20,22-26H2,1-3H3/t30-,31+,33+,34-,35+,38-/m0/s1
InChIKeyMVHKLUNQRGAKNA-ZCYFHNCZSA-N
MW660.89 g/mol
LogP6.98
Rot. Bonds21

About [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate

[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate (PubChem CID 163053494) has the molecular formula C38H60O9 and a molecular weight of 660.89 g/mol. Its IUPAC name is [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate.

Molecular Properties

Compound Name[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate
PubChem CID163053494
Molecular FormulaC38H60O9
Molecular Weight660.89 g/mol
Exact Mass660.42
IUPAC Name[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)CC(C)=CCC[C@@]1(CO)O[C@H]21
InChIInChI=1S/C38H60O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(40)25-32(41)44-23-21-28(3)36(42)45-31-24-27(2)19-18-22-38(26-39)35(47-38)34-33(31)29(4)37(43)46-34/h19,21,30-31,33-35,39-40H,4-18,20,22-26H2,1-3H3/t30-,31+,33+,34-,35+,38-/m0/s1
InChIKeyMVHKLUNQRGAKNA-ZCYFHNCZSA-N
XLogP6.98
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate?
The IUPAC name of [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate (CID 163053494) is [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate.
What is the SMILES notation for [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate?
The canonical SMILES for [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)CC(C)=CCC[C@@]1(CO)O[C@H]21.
What is the InChIKey of [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate?
The InChIKey is MVHKLUNQRGAKNA-ZCYFHNCZSA-N. The full InChI is InChI=1S/C38H60O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(40)25-32(41)44-23-21-28(3)36(42)45-31-24-27(2)19-18-22-38(26-39)35(47-38)34-33(31)29(4)37(43)46-34/h19,21,30-31,33-35,39-40H,4-18,20,22-26H2,1-3H3/t30-,31+,33+,34-,35+,38-/m0/s1.
What are the key properties of [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate?
[4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate has a molecular weight of 660.89 g/mol, XLogP of 6.98, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R,4S,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]oxy]-3-methyl-4-oxobut-2-enyl] (3S)-3-hydroxyoctadecanoate is sourced from PubChem (CID 163053494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).