[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate

C23H38INO6 — CID 155162305

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H](C(C)[C@@H](CC[C@H](N)[C@@H](O)C[C@H](O)C(C)C)OC(=O)c1ccco1)[C@H](C)/C=C/I
InChIInChI=1S/C23H38INO6/c1-14(2)18(26)13-19(27)17(25)8-9-20(31-23(28)21-7-6-12-30-21)16(4)22(29-5)15(3)10-11-24/h6-7,10-12,14-20,22,26-27H,8-9,13,25H2,1-5H3/b11-10+/t15-,16?,17+,18+,19+,20-,22-/m1/s1
InChIKeyJKGBMELHJFPHIE-MLBUUFGHSA-N
MW551.46 g/mol
LogP3.92
Rot. Bonds14

About [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate

[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 155162305) has the molecular formula C23H38INO6 and a molecular weight of 551.46 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID155162305
Molecular FormulaC23H38INO6
Molecular Weight551.46 g/mol
Exact Mass551.17
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H](C(C)[C@@H](CC[C@H](N)[C@@H](O)C[C@H](O)C(C)C)OC(=O)c1ccco1)[C@H](C)/C=C/I
InChIInChI=1S/C23H38INO6/c1-14(2)18(26)13-19(27)17(25)8-9-20(31-23(28)21-7-6-12-30-21)16(4)22(29-5)15(3)10-11-24/h6-7,10-12,14-20,22,26-27H,8-9,13,25H2,1-5H3/b11-10+/t15-,16?,17+,18+,19+,20-,22-/m1/s1
InChIKeyJKGBMELHJFPHIE-MLBUUFGHSA-N
XLogP3.92
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate (CID 155162305) is [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate is CO[C@@H](C(C)[C@@H](CC[C@H](N)[C@@H](O)C[C@H](O)C(C)C)OC(=O)c1ccco1)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is JKGBMELHJFPHIE-MLBUUFGHSA-N. The full InChI is InChI=1S/C23H38INO6/c1-14(2)18(26)13-19(27)17(25)8-9-20(31-23(28)21-7-6-12-30-21)16(4)22(29-5)15(3)10-11-24/h6-7,10-12,14-20,22,26-27H,8-9,13,25H2,1-5H3/b11-10+/t15-,16?,17+,18+,19+,20-,22-/m1/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 551.46 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 155162305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).