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

C30H49NO8 — CID 155162345

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
SMILESCCC(=O)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/C30H49NO8/c1-10-28(33)38-26(20(2)3)18-27(35-8)21(4)13-14-24(39-30(34)25-12-11-17-37-25)23(6)29(36-9)22(5)15-16-31(7)19-32/h11-12,15-17,19-24,26-27,29H,10,13-14,18H2,1-9H3/b16-15+/t21-,22+,23-,24+,26-,27-,29+/m0/s1
InChIKeyLEKUJVYNGUGRQK-VRKIRHPFSA-N
MW551.72 g/mol
LogP5.49
Rot. Bonds19

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

[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate (PubChem CID 155162345) has the molecular formula C30H49NO8 and a molecular weight of 551.72 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
PubChem CID155162345
Molecular FormulaC30H49NO8
Molecular Weight551.72 g/mol
Exact Mass551.35
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate
SMILESCCC(=O)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/C30H49NO8/c1-10-28(33)38-26(20(2)3)18-27(35-8)21(4)13-14-24(39-30(34)25-12-11-17-37-25)23(6)29(36-9)22(5)15-16-31(7)19-32/h11-12,15-17,19-24,26-27,29H,10,13-14,18H2,1-9H3/b16-15+/t21-,22+,23-,24+,26-,27-,29+/m0/s1
InChIKeyLEKUJVYNGUGRQK-VRKIRHPFSA-N
XLogP5.49
TPSA104.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate (CID 155162345) is [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-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]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate is CCC(=O)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)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
The InChIKey is LEKUJVYNGUGRQK-VRKIRHPFSA-N. The full InChI is InChI=1S/C30H49NO8/c1-10-28(33)38-26(20(2)3)18-27(35-8)21(4)13-14-24(39-30(34)25-12-11-17-37-25)23(6)29(36-9)22(5)15-16-31(7)19-32/h11-12,15-17,19-24,26-27,29H,10,13-14,18H2,1-9H3/b16-15+/t21-,22+,23-,24+,26-,27-,29+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate?
[(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate has a molecular weight of 551.72 g/mol, XLogP of 5.49, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12S)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-12-propanoyloxytetradec-1-en-6-yl] furan-2-carboxylate is sourced from PubChem (CID 155162345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).