[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate

C24H38N2O9 — CID 91434002

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate
SMILESCCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C24H38N2O9/c1-7-14(2)11-12-19(33-15(3)27)20(34-16(4)28)21(35-17(5)29)22(32-6)24(31)26-18-10-8-9-13-25-23(18)30/h11-12,14,18-22H,7-10,13H2,1-6H3,(H,25,30)(H,26,31)/t14?,18-,19+,20-,21+,22+/m0/s1
InChIKeyZTVMDGXMPYIWRV-YVXHHJMHSA-N
MW498.57 g/mol
LogP1.18
Rot. Bonds12

About [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate (PubChem CID 91434002) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate
PubChem CID91434002
Molecular FormulaC24H38N2O9
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate
SMILESCCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C24H38N2O9/c1-7-14(2)11-12-19(33-15(3)27)20(34-16(4)28)21(35-17(5)29)22(32-6)24(31)26-18-10-8-9-13-25-23(18)30/h11-12,14,18-22H,7-10,13H2,1-6H3,(H,25,30)(H,26,31)/t14?,18-,19+,20-,21+,22+/m0/s1
InChIKeyZTVMDGXMPYIWRV-YVXHHJMHSA-N
XLogP1.18
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate (CID 91434002) is [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate is CCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate?
The InChIKey is ZTVMDGXMPYIWRV-YVXHHJMHSA-N. The full InChI is InChI=1S/C24H38N2O9/c1-7-14(2)11-12-19(33-15(3)27)20(34-16(4)28)21(35-17(5)29)22(32-6)24(31)26-18-10-8-9-13-25-23(18)30/h11-12,14,18-22H,7-10,13H2,1-6H3,(H,25,30)(H,26,31)/t14?,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate has a molecular weight of 498.57 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]dec-6-en-5-yl] acetate is sourced from PubChem (CID 91434002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).