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

C25H42N2O7 — CID 155162318

IUPAC[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H](C[C@H](O)C(C)C)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H42N2O7/c1-16(2)20(29)14-23(32-6)19(26)9-10-21(34-25(31)22-8-7-13-33-22)18(4)24(30)17(3)11-12-27(5)15-28/h7-8,11-13,15-21,23-24,29-30H,9-10,14,26H2,1-6H3/b12-11+/t17-,18+,19+,20+,21-,23+,24-/m1/s1
InChIKeyQFJIBJKCBHPEOG-KNBVPXGQSA-N
MW482.62 g/mol
LogP2.57
Rot. Bonds16

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

[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 155162318) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID155162318
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H](C[C@H](O)C(C)C)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C25H42N2O7/c1-16(2)20(29)14-23(32-6)19(26)9-10-21(34-25(31)22-8-7-13-33-22)18(4)24(30)17(3)11-12-27(5)15-28/h7-8,11-13,15-21,23-24,29-30H,9-10,14,26H2,1-6H3/b12-11+/t17-,18+,19+,20+,21-,23+,24-/m1/s1
InChIKeyQFJIBJKCBHPEOG-KNBVPXGQSA-N
XLogP2.57
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-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,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The IUPAC name of [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate (CID 155162318) is [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The canonical SMILES for [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate is CO[C@@H](C[C@H](O)C(C)C)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is QFJIBJKCBHPEOG-KNBVPXGQSA-N. The full InChI is InChI=1S/C25H42N2O7/c1-16(2)20(29)14-23(32-6)19(26)9-10-21(34-25(31)22-8-7-13-33-22)18(4)24(30)17(3)11-12-27(5)15-28/h7-8,11-13,15-21,23-24,29-30H,9-10,14,26H2,1-6H3/b12-11+/t17-,18+,19+,20+,21-,23+,24-/m1/s1.
What are the key properties of [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 2.57, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4,12-dihydroxy-10-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 155162318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).