[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate

C29H46O6 — CID 44566202

IUPAC[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyHDUDIWVTPSZRBL-GQBFRJEWSA-N
MW490.68 g/mol
LogP4.15
Rot. Bonds7

About [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate

[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate (PubChem CID 44566202) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
PubChem CID44566202
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyHDUDIWVTPSZRBL-GQBFRJEWSA-N
XLogP4.15
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate?
The IUPAC name of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate (CID 44566202) is [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate?
The canonical SMILES for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O.
What is the InChIKey of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate?
The InChIKey is HDUDIWVTPSZRBL-GQBFRJEWSA-N. The full InChI is InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate?
[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate has a molecular weight of 490.68 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate is sourced from PubChem (CID 44566202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).