methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate

About methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate

methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate (PubChem CID 11818765) has the molecular formula C66H105NO19 and a molecular weight of 1216.55 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate.

Molecular Properties

Compound Name	methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate
PubChem CID	11818765
Molecular Formula	C66H105NO19
Molecular Weight	1216.55 g/mol
Exact Mass	1215.73
IUPAC Name	methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate
SMILES	COC(=O)/C=C/C=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN
InChI	InChI=1S/C66H105NO19/c1-45(28-21-17-13-9-6-7-12-16-20-24-36-61(79)84-5)62(80)47(3)58(77)34-22-18-14-10-8-11-15-19-23-35-60(86-66-65(83)64(82)63(81)48(4)85-66)46(2)59(78)44-57(76)43-56(75)41-52(71)32-26-31-51(70)40-55(74)42-54(73)39-50(69)30-25-29-49(68)38-53(72)33-27-37-67/h6-12,14-16,18-26,28,30,32,34,36,45-58,60,62-66,68-77,80-83H,13,17,27,29,31,33,35,37-44,67H2,1-5H3/b9-6+,10-8+,12-7+,15-11+,18-14+,20-16+,23-19+,28-21+,30-25+,32-26+,34-22+,36-24+
InChIKey	ZBDXJVOIDJKJMA-VZAUBEOLSA-N
XLogP	3.91
TPSA	371.07 Å²
H-Bond Donors	15
H-Bond Acceptors	20
Rotatable Bonds	45
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate?

The IUPAC name of methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate (CID 11818765) is methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate.

What is the SMILES notation for methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate?

The canonical SMILES for methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate is COC(=O)/C=C/C=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN.

What is the InChIKey of methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate?

The InChIKey is ZBDXJVOIDJKJMA-VZAUBEOLSA-N. The full InChI is InChI=1S/C66H105NO19/c1-45(28-21-17-13-9-6-7-12-16-20-24-36-61(79)84-5)62(80)47(3)58(77)34-22-18-14-10-8-11-15-19-23-35-60(86-66-65(83)64(82)63(81)48(4)85-66)46(2)59(78)44-57(76)43-56(75)41-52(71)32-26-31-51(70)40-55(74)42-54(73)39-50(69)30-25-29-49(68)38-53(72)33-27-37-67/h6-12,14-16,18-26,28,30,32,34,36,45-58,60,62-66,68-77,80-83H,13,17,27,29,31,33,35,37-44,67H2,1-5H3/b9-6+,10-8+,12-7+,15-11+,18-14+,20-16+,23-19+,28-21+,30-25+,32-26+,34-22+,36-24+.

What are the key properties of methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate?

Where does this data come from?

All data for methyl (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenoate is sourced from PubChem (CID 11818765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).