[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

C36H58N4O11S — CID 162972112

IUPAC[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
SMILESC=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@H](C)CNC1=O
InChIInChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m1/s1
InChIKeyXLDIAUNLPWGNHO-SEUASVQTSA-N
MW754.94 g/mol
LogP3.35
Rot. Bonds19

About [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate (PubChem CID 162972112) has the molecular formula C36H58N4O11S and a molecular weight of 754.94 g/mol. Its IUPAC name is [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
PubChem CID162972112
Molecular FormulaC36H58N4O11S
Molecular Weight754.94 g/mol
Exact Mass754.38
IUPAC Name[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
SMILESC=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@H](C)CNC1=O
InChIInChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m1/s1
InChIKeyXLDIAUNLPWGNHO-SEUASVQTSA-N
XLogP3.35
TPSA237.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.94
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate (CID 162972112) is [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate is C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@H](C)CNC1=O.
What is the InChIKey of [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate?
The InChIKey is XLDIAUNLPWGNHO-SEUASVQTSA-N. The full InChI is InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m1/s1.
What are the key properties of [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate?
[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate has a molecular weight of 754.94 g/mol, XLogP of 3.35, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 162972112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).