[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate

C33H53NO10 — CID 143547370

IUPAC[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)CN)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C33H53NO10/c1-9-25(40-8)22(5)31-32(44-31)30(43-28(38)18-34)20(3)12-10-11-19(2)29-21(4)13-14-26(41-23(6)35)33(7,39)16-15-24(36)17-27(37)42-29/h10-14,20-22,24-26,29-32,36,39H,9,15-18,34H2,1-8H3/b12-10+,14-13+,19-11+
InChIKeyZAEHXRNWTASYAO-VKOKYELPSA-N
MW623.78 g/mol
LogP3.16
Rot. Bonds12

About [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate

[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate (PubChem CID 143547370) has the molecular formula C33H53NO10 and a molecular weight of 623.78 g/mol. Its IUPAC name is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate.

Molecular Properties

Compound Name[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate
PubChem CID143547370
Molecular FormulaC33H53NO10
Molecular Weight623.78 g/mol
Exact Mass623.37
IUPAC Name[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)CN)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C33H53NO10/c1-9-25(40-8)22(5)31-32(44-31)30(43-28(38)18-34)20(3)12-10-11-19(2)29-21(4)13-14-26(41-23(6)35)33(7,39)16-15-24(36)17-27(37)42-29/h10-14,20-22,24-26,29-32,36,39H,9,15-18,34H2,1-8H3/b12-10+,14-13+,19-11+
InChIKeyZAEHXRNWTASYAO-VKOKYELPSA-N
XLogP3.16
TPSA167.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate?
The IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate (CID 143547370) is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate.
What is the SMILES notation for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate?
The canonical SMILES for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate is CCC(OC)C(C)C1OC1C(OC(=O)CN)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate?
The InChIKey is ZAEHXRNWTASYAO-VKOKYELPSA-N. The full InChI is InChI=1S/C33H53NO10/c1-9-25(40-8)22(5)31-32(44-31)30(43-28(38)18-34)20(3)12-10-11-19(2)29-21(4)13-14-26(41-23(6)35)33(7,39)16-15-24(36)17-27(37)42-29/h10-14,20-22,24-26,29-32,36,39H,9,15-18,34H2,1-8H3/b12-10+,14-13+,19-11+.
What are the key properties of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate?
[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate has a molecular weight of 623.78 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate is sourced from PubChem (CID 143547370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).