methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate

C25H37NO5S — CID 22818884

IUPACmethyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate
SMILESCCCCCC#CCC#C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C25H37NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(32-20-21(26)25(29)31-3)22(27)17-16-19-24(28)30-2/h13-15,18,21-23,27H,4-7,10,16-17,19-20,26H2,1-3H3/b14-13+,18-15+/t21-,22-,23+/m0/s1
InChIKeyRPCOQMABWCKJTM-MJVANCLJSA-N
MW463.64 g/mol
LogP3.38
Rot. Bonds14

About methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate

methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate (PubChem CID 22818884) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate
PubChem CID22818884
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Namemethyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate
SMILESCCCCCC#CCC#C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C25H37NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(32-20-21(26)25(29)31-3)22(27)17-16-19-24(28)30-2/h13-15,18,21-23,27H,4-7,10,16-17,19-20,26H2,1-3H3/b14-13+,18-15+/t21-,22-,23+/m0/s1
InChIKeyRPCOQMABWCKJTM-MJVANCLJSA-N
XLogP3.38
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate with MolForge

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Related Compounds

methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
CID 10671952
(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
CID 118274601
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
CID 177446040
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 85193335
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
methyl octadec-9-ynoate
CID 534587
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11634698
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate?
The IUPAC name of methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate (CID 22818884) is methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate.
What is the SMILES notation for methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate?
The canonical SMILES for methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate is CCCCCC#CCC#C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate?
The InChIKey is RPCOQMABWCKJTM-MJVANCLJSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(32-20-21(26)25(29)31-3)22(27)17-16-19-24(28)30-2/h13-15,18,21-23,27H,4-7,10,16-17,19-20,26H2,1-3H3/b14-13+,18-15+/t21-,22-,23+/m0/s1.
What are the key properties of methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate?
methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate has a molecular weight of 463.64 g/mol, XLogP of 3.38, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7E,9E)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9-dien-11,14-diynoate is sourced from PubChem (CID 22818884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).