[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate

C31H42O5S — CID 153496299

IUPAC[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate
SMILESCC[C@]12OC1[C@H]1[C@@H]3CC[C@H]([C@H](C)COS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@@H]1[C@@]1(C)CCC(=O)C=C12
InChIInChI=1S/C31H42O5S/c1-6-31-26-17-21(32)13-15-30(26,5)25-14-16-29(4)23(11-12-24(29)27(25)28(31)36-31)20(3)18-35-37(33,34)22-9-7-19(2)8-10-22/h7-10,17,20,23-25,27-28H,6,11-16,18H2,1-5H3/t20-,23-,24+,25+,27+,28?,29-,30-,31-/m1/s1
InChIKeyRFNKONYZEMPLPQ-PBQQZGLFSA-N
MW526.74 g/mol
LogP6.25
Rot. Bonds6

About [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 153496299) has the molecular formula C31H42O5S and a molecular weight of 526.74 g/mol. Its IUPAC name is [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate
PubChem CID153496299
Molecular FormulaC31H42O5S
Molecular Weight526.74 g/mol
Exact Mass526.28
IUPAC Name[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate
SMILESCC[C@]12OC1[C@H]1[C@@H]3CC[C@H]([C@H](C)COS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@@H]1[C@@]1(C)CCC(=O)C=C12
InChIInChI=1S/C31H42O5S/c1-6-31-26-17-21(32)13-15-30(26,5)25-14-16-29(4)23(11-12-24(29)27(25)28(31)36-31)20(3)18-35-37(33,34)22-9-7-19(2)8-10-22/h7-10,17,20,23-25,27-28H,6,11-16,18H2,1-5H3/t20-,23-,24+,25+,27+,28?,29-,30-,31-/m1/s1
InChIKeyRFNKONYZEMPLPQ-PBQQZGLFSA-N
XLogP6.25
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate (CID 153496299) is [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate is CC[C@]12OC1[C@H]1[C@@H]3CC[C@H]([C@H](C)COS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@@H]1[C@@]1(C)CCC(=O)C=C12.
What is the InChIKey of [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is RFNKONYZEMPLPQ-PBQQZGLFSA-N. The full InChI is InChI=1S/C31H42O5S/c1-6-31-26-17-21(32)13-15-30(26,5)25-14-16-29(4)23(11-12-24(29)27(25)28(31)36-31)20(3)18-35-37(33,34)22-9-7-19(2)8-10-22/h7-10,17,20,23-25,27-28H,6,11-16,18H2,1-5H3/t20-,23-,24+,25+,27+,28?,29-,30-,31-/m1/s1.
What are the key properties of [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 526.74 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 153496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).