methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate

C43H77NO14S — CID 132525349

IUPACmethyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C43H77NO14S/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53)/t32-,36?,37+,38-,39+,40-,42+/m1/s1
InChIKeyMTKIHILZDACJII-DNSIVBKCSA-N
MW864.15 g/mol
LogP7.73
Rot. Bonds34

About methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate (PubChem CID 132525349) has the molecular formula C43H77NO14S and a molecular weight of 864.15 g/mol. Its IUPAC name is methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate
PubChem CID132525349
Molecular FormulaC43H77NO14S
Molecular Weight864.15 g/mol
Exact Mass863.51
IUPAC Namemethyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C43H77NO14S/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53)/t32-,36?,37+,38-,39+,40-,42+/m1/s1
InChIKeyMTKIHILZDACJII-DNSIVBKCSA-N
XLogP7.73
TPSA209.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.15
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate (CID 132525349) is methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate is CCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O.
What is the InChIKey of methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MTKIHILZDACJII-DNSIVBKCSA-N. The full InChI is InChI=1S/C43H77NO14S/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53)/t32-,36?,37+,38-,39+,40-,42+/m1/s1.
What are the key properties of methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate has a molecular weight of 864.15 g/mol, XLogP of 7.73, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(8S,9S,10R,23R,24R)-8,9,10-triacetyloxy-15-hydroxy-24-methyl-23-sulfooxytriacontanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132525349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).