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

C27H45NO7 — CID 155162320

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C27H45NO7/c1-18(2)22(30)16-25(32-7)19(3)11-12-23(35-27(31)24-10-9-15-34-24)21(5)26(33-8)20(4)13-14-28(6)17-29/h9-10,13-15,17-23,25-26,30H,11-12,16H2,1-8H3/b14-13+/t19-,20+,21-,22-,23+,25-,26+/m0/s1
InChIKeyGGOCNHRTBHTNHS-GRNRCYQBSA-N
MW495.66 g/mol
LogP4.53
Rot. Bonds17

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

[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 155162320) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-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)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID155162320
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)/C=C/N(C)C=O
InChIInChI=1S/C27H45NO7/c1-18(2)22(30)16-25(32-7)19(3)11-12-23(35-27(31)24-10-9-15-34-24)21(5)26(33-8)20(4)13-14-28(6)17-29/h9-10,13-15,17-23,25-26,30H,11-12,16H2,1-8H3/b14-13+/t19-,20+,21-,22-,23+,25-,26+/m0/s1
InChIKeyGGOCNHRTBHTNHS-GRNRCYQBSA-N
XLogP4.53
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-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)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate (CID 155162320) is [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-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)-1-[formyl(methyl)amino]-12-hydroxy-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)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate is CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)c1ccco1)[C@H](C)/C=C/N(C)C=O.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is GGOCNHRTBHTNHS-GRNRCYQBSA-N. The full InChI is InChI=1S/C27H45NO7/c1-18(2)22(30)16-25(32-7)19(3)11-12-23(35-27(31)24-10-9-15-34-24)21(5)26(33-8)20(4)13-14-28(6)17-29/h9-10,13-15,17-23,25-26,30H,11-12,16H2,1-8H3/b14-13+/t19-,20+,21-,22-,23+,25-,26+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 4.53, 17 rotatable bonds, 1 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)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 155162320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).