[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate

C31H51NO7 — CID 164965713

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESC=C(CC)O[C@@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)C(C)C
InChIInChI=1S/C31H51NO7/c1-11-24(6)38-28(21(2)3)19-29(35-9)22(4)14-15-26(39-31(34)27-13-12-18-37-27)25(7)30(36-10)23(5)16-17-32(8)20-33/h12-13,16-18,20-23,25-26,28-30H,6,11,14-15,19H2,1-5,7-10H3/b17-16+/t22-,23+,25-,26+,28-,29-,30+/m0/s1
InChIKeySCMAEGWQKHKVHI-ZASPNPRKSA-N
MW549.75 g/mol
LogP6.48
Rot. Bonds20

About [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate

[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 164965713) has the molecular formula C31H51NO7 and a molecular weight of 549.75 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID164965713
Molecular FormulaC31H51NO7
Molecular Weight549.75 g/mol
Exact Mass549.37
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESC=C(CC)O[C@@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)C(C)C
InChIInChI=1S/C31H51NO7/c1-11-24(6)38-28(21(2)3)19-29(35-9)22(4)14-15-26(39-31(34)27-13-12-18-37-27)25(7)30(36-10)23(5)16-17-32(8)20-33/h12-13,16-18,20-23,25-26,28-30H,6,11,14-15,19H2,1-5,7-10H3/b17-16+/t22-,23+,25-,26+,28-,29-,30+/m0/s1
InChIKeySCMAEGWQKHKVHI-ZASPNPRKSA-N
XLogP6.48
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-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)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate (CID 164965713) is [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate is C=C(CC)O[C@@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)C(C)C.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is SCMAEGWQKHKVHI-ZASPNPRKSA-N. The full InChI is InChI=1S/C31H51NO7/c1-11-24(6)38-28(21(2)3)19-29(35-9)22(4)14-15-26(39-31(34)27-13-12-18-37-27)25(7)30(36-10)23(5)16-17-32(8)20-33/h12-13,16-18,20-23,25-26,28-30H,6,11,14-15,19H2,1-5,7-10H3/b17-16+/t22-,23+,25-,26+,28-,29-,30+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5S,6R,9S,10S,12S)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 549.75 g/mol, XLogP of 6.48, 20 rotatable bonds, 0 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)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 164965713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).