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

C28H46N2O8 — CID 155162343

IUPAC[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
SMILESCCC(=O)O[C@@H](C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O)C(C)C
InChIInChI=1S/C28H46N2O8/c1-8-26(32)37-24(18(2)3)16-25(35-7)21(29)11-12-22(38-28(34)23-10-9-15-36-23)20(5)27(33)19(4)13-14-30(6)17-31/h9-10,13-15,17-22,24-25,27,33H,8,11-12,16,29H2,1-7H3/b14-13+/t19-,20+,21+,22-,24+,25+,27-/m1/s1
InChIKeyQPBGJCRDXONQDT-KBKOCYDGSA-N
MW538.68 g/mol
LogP3.53
Rot. Bonds18

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

[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 155162343) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID155162343
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Name[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
SMILESCCC(=O)O[C@@H](C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O)C(C)C
InChIInChI=1S/C28H46N2O8/c1-8-26(32)37-24(18(2)3)16-25(35-7)21(29)11-12-22(38-28(34)23-10-9-15-36-23)20(5)27(33)19(4)13-14-30(6)17-31/h9-10,13-15,17-22,24-25,27,33H,8,11-12,16,29H2,1-7H3/b14-13+/t19-,20+,21+,22-,24+,25+,27-/m1/s1
InChIKeyQPBGJCRDXONQDT-KBKOCYDGSA-N
XLogP3.53
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate (CID 155162343) is [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate is CCC(=O)O[C@@H](C[C@H](OC)[C@@H](N)CC[C@@H](OC(=O)c1ccco1)[C@H](C)[C@H](O)[C@H](C)/C=C/N(C)C=O)C(C)C.
What is the InChIKey of [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is QPBGJCRDXONQDT-KBKOCYDGSA-N. The full InChI is InChI=1S/C28H46N2O8/c1-8-26(32)37-24(18(2)3)16-25(35-7)21(29)11-12-22(38-28(34)23-10-9-15-36-23)20(5)27(33)19(4)13-14-30(6)17-31/h9-10,13-15,17-22,24-25,27,33H,8,11-12,16,29H2,1-7H3/b14-13+/t19-,20+,21+,22-,24+,25+,27-/m1/s1.
What are the key properties of [(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5R,6R,9S,10S,12S)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 538.68 g/mol, XLogP of 3.53, 18 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxy-10-methoxy-3,5,13-trimethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 155162343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).