(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

C21H24O8 — CID 6711467

IUPAC(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESCC(=O)O[C@H]1C=CC23OC(=O)[C@]1(C)[C@H]2[C@H](C(=O)O)C12CC(=O)[C@@](CO)(CC[C@H]13)C2
InChIInChI=1S/C21H24O8/c1-10(23)28-13-4-6-21-11-3-5-19(9-22)8-20(11,7-12(19)24)14(16(25)26)15(21)18(13,2)17(27)29-21/h4,6,11,13-15,22H,3,5,7-9H2,1-2H3,(H,25,26)/t11-,13+,14-,15-,18+,19+,20?,21?/m1/s1
InChIKeyUUTJMLLFYZLDSW-FLVARPFASA-N
MW404.42 g/mol
LogP0.86
Rot. Bonds3

About (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (PubChem CID 6711467) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
PubChem CID6711467
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESCC(=O)O[C@H]1C=CC23OC(=O)[C@]1(C)[C@H]2[C@H](C(=O)O)C12CC(=O)[C@@](CO)(CC[C@H]13)C2
InChIInChI=1S/C21H24O8/c1-10(23)28-13-4-6-21-11-3-5-19(9-22)8-20(11,7-12(19)24)14(16(25)26)15(21)18(13,2)17(27)29-21/h4,6,11,13-15,22H,3,5,7-9H2,1-2H3,(H,25,26)/t11-,13+,14-,15-,18+,19+,20?,21?/m1/s1
InChIKeyUUTJMLLFYZLDSW-FLVARPFASA-N
XLogP0.86
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid with MolForge

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Related Compounds

(2R,5R,9S,10S,11R,12S)-12-acetyloxy-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 50986315
methyl (1R,2R,5S,6S,8S,9S,10R,11S,12S)-12-acetyloxy-6-chloro-5,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 23252724
2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate
CID 169440948
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(5S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 89240279
(1R,2S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98183303
(1R,2R,5S,8S,9S,10S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 175723463
(1R,2S,5R,8R,9S,10R,11R,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98064465
acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 140749252
methyl (1R,5S,8S,12R)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 24883859
(1R,2R,5S,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98051279
(1R,2R,5S,8S,9S,10R,12S)-N,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxamide
CID 56835188

Frequently Asked Questions

What is the IUPAC name of (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The IUPAC name of (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (CID 6711467) is (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.
What is the SMILES notation for (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The canonical SMILES for (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is CC(=O)O[C@H]1C=CC23OC(=O)[C@]1(C)[C@H]2[C@H](C(=O)O)C12CC(=O)[C@@](CO)(CC[C@H]13)C2.
What is the InChIKey of (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The InChIKey is UUTJMLLFYZLDSW-FLVARPFASA-N. The full InChI is InChI=1S/C21H24O8/c1-10(23)28-13-4-6-21-11-3-5-19(9-22)8-20(11,7-12(19)24)14(16(25)26)15(21)18(13,2)17(27)29-21/h4,6,11,13-15,22H,3,5,7-9H2,1-2H3,(H,25,26)/t11-,13+,14-,15-,18+,19+,20?,21?/m1/s1.
What are the key properties of (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
(2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,9S,10R,11R,12S)-12-acetyloxy-5-(hydroxymethyl)-11-methyl-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is sourced from PubChem (CID 6711467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).