methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C28H34O8 — CID 101434619

IUPACmethyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC#CCCCCOC(=O)CO[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2
InChIInChI=1S/C28H34O8/c1-5-6-7-8-13-34-20(29)15-35-19-10-12-28-18-9-11-27(32)16-26(18,14-17(27)2)21(23(30)33-4)22(28)25(19,3)24(31)36-28/h1,10,12,18-19,21-22,32H,2,6-9,11,13-16H2,3-4H3/t18?,19-,21?,22?,25+,26-,27-,28+/m0/s1
InChIKeyOVEZPASEQXAACM-DKLMHEPYSA-N
MW498.57 g/mol
LogP2.49
Rot. Bonds8

About methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 101434619) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID101434619
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Namemethyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC#CCCCCOC(=O)CO[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2
InChIInChI=1S/C28H34O8/c1-5-6-7-8-13-34-20(29)15-35-19-10-12-28-18-9-11-27(32)16-26(18,14-17(27)2)21(23(30)33-4)22(28)25(19,3)24(31)36-28/h1,10,12,18-19,21-22,32H,2,6-9,11,13-16H2,3-4H3/t18?,19-,21?,22?,25+,26-,27-,28+/m0/s1
InChIKeyOVEZPASEQXAACM-DKLMHEPYSA-N
XLogP2.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Related Compounds

methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxo-1-phenylethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 101434621
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,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
(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,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,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
(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
(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
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
(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
methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 159769622

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 101434619) is methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C#CCCCCOC(=O)CO[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2.
What is the InChIKey of methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is OVEZPASEQXAACM-DKLMHEPYSA-N. The full InChI is InChI=1S/C28H34O8/c1-5-6-7-8-13-34-20(29)15-35-19-10-12-28-18-9-11-27(32)16-26(18,14-17(27)2)21(23(30)33-4)22(28)25(19,3)24(31)36-28/h1,10,12,18-19,21-22,32H,2,6-9,11,13-16H2,3-4H3/t18?,19-,21?,22?,25+,26-,27-,28+/m0/s1.
What are the key properties of methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,8S,9S,11S,12S)-12-(2-hex-5-ynoxy-2-oxoethoxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 101434619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).