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

C34H38O8 — CID 101434621

IUPACmethyl (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
SMILESC#CCCCCOC(=O)C(O[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2)c1ccccc1
InChIInChI=1S/C34H38O8/c1-5-6-7-11-18-40-29(36)26(22-12-9-8-10-13-22)41-24-15-17-34-23-14-16-33(38)20-32(23,19-21(33)2)25(28(35)39-4)27(34)31(24,3)30(37)42-34/h1,8-10,12-13,15,17,23-27,38H,2,6-7,11,14,16,18-20H2,3-4H3/t23?,24-,25?,26?,27?,31+,32-,33-,34+/m0/s1
InChIKeyNTAHNCJOZDRMOD-HHBIGQHSSA-N
MW574.67 g/mol
LogP4.23
Rot. Bonds9

About 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

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 (PubChem CID 101434621) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101434621
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Namemethyl (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
SMILESC#CCCCCOC(=O)C(O[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2)c1ccccc1
InChIInChI=1S/C34H38O8/c1-5-6-7-11-18-40-29(36)26(22-12-9-8-10-13-22)41-24-15-17-34-23-14-16-33(38)20-32(23,19-21(33)2)25(28(35)39-4)27(34)31(24,3)30(37)42-34/h1,8-10,12-13,15,17,23-27,38H,2,6-7,11,14,16,18-20H2,3-4H3/t23?,24-,25?,26?,27?,31+,32-,33-,34+/m0/s1
InChIKeyNTAHNCJOZDRMOD-HHBIGQHSSA-N
XLogP4.23
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 54.23
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-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 with MolForge

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Related Compounds

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
(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
(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
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
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
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 25152496
(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
(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
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 22295977
(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 11824123
hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate
CID 101434631
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162999592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCCCOC(=O)C(O[C@H]1C=C[C@]23OC(=O)[C@@]1(C)C2C(C(=O)OC)[C@]12CC(=C)[C@](O)(CCC13)C2)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NTAHNCJOZDRMOD-HHBIGQHSSA-N. The full InChI is InChI=1S/C34H38O8/c1-5-6-7-11-18-40-29(36)26(22-12-9-8-10-13-22)41-24-15-17-34-23-14-16-33(38)20-32(23,19-21(33)2)25(28(35)39-4)27(34)31(24,3)30(37)42-34/h1,8-10,12-13,15,17,23-27,38H,2,6-7,11,14,16,18-20H2,3-4H3/t23?,24-,25?,26?,27?,31+,32-,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.67 g/mol, XLogP of 4.23, 9 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-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 is sourced from PubChem (CID 101434621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).