4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C32H46O8 — CID 11249931

IUPAC4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C32H46O8/c1-23-16-17-38-28(19-23)14-15-31(34)30(33)12-6-10-27(39-22-37-4)20-24(2)18-25(3)21-29-11-5-8-26(40-29)9-7-13-32(35)36/h5-6,8,10,14-16,25-31,33-34H,2,9,11-12,17-22H2,1,3-4H3,(H,35,36)/b10-6+,15-14+/t25-,26-,27+,28+,29-,30-,31-/m0/s1
InChIKeyGHRPJIRUDCZEEJ-AODPUTOTSA-N
MW558.71 g/mol
LogP4.49
Rot. Bonds16

About 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 11249931) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
PubChem CID11249931
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C32H46O8/c1-23-16-17-38-28(19-23)14-15-31(34)30(33)12-6-10-27(39-22-37-4)20-24(2)18-25(3)21-29-11-5-8-26(40-29)9-7-13-32(35)36/h5-6,8,10,14-16,25-31,33-34H,2,9,11-12,17-22H2,1,3-4H3,(H,35,36)/b10-6+,15-14+/t25-,26-,27+,28+,29-,30-,31-/m0/s1
InChIKeyGHRPJIRUDCZEEJ-AODPUTOTSA-N
XLogP4.49
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
CID 134870364
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 10918058
(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954551
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-hydroxybut-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 57660040
(1R,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700111
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026927
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
4-[(2R,6R)-2-[(2S,7E,10S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59280825
(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59806042
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59806045
(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol
CID 59806061

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The IUPAC name of 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 11249931) is 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The InChIKey is GHRPJIRUDCZEEJ-AODPUTOTSA-N. The full InChI is InChI=1S/C32H46O8/c1-23-16-17-38-28(19-23)14-15-31(34)30(33)12-6-10-27(39-22-37-4)20-24(2)18-25(3)21-29-11-5-8-26(40-29)9-7-13-32(35)36/h5-6,8,10,14-16,25-31,33-34H,2,9,11-12,17-22H2,1,3-4H3,(H,35,36)/b10-6+,15-14+/t25-,26-,27+,28+,29-,30-,31-/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 558.71 g/mol, XLogP of 4.49, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 11249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).