(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid (PubChem CID 10351400) has the molecular formula C65H101NO19S and a molecular weight of 1232.58 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid.

Molecular Properties

Compound Name	(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid
PubChem CID	10351400
Molecular Formula	C65H101NO19S
Molecular Weight	1232.58 g/mol
Exact Mass	1231.67
IUPAC Name	(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid
SMILES	CC(=O)NCCCC(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(=O)C(C)C(CC/C=C/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C(\C)C(=O)O)OS(=O)(=O)O
InChI	InChI=1S/C65H101NO19S/c1-47(29-21-17-13-12-14-18-22-30-48(2)65(80)81)64(79)50(4)61(77)38-23-19-15-10-8-6-7-9-11-16-20-24-39-63(85-86(82,83)84)49(3)62(78)46-60(76)45-57(73)36-27-32-53(69)41-52(68)31-25-34-55(71)43-59(75)44-56(72)35-26-33-54(70)42-58(74)37-28-40-66-51(5)67/h6-12,14-16,18-23,25-27,29-31,35-36,38,47,49-50,52-61,63-64,68-77,79H,13,17,24,28,32-34,37,39-46H2,1-5H3,(H,66,67)(H,80,81)(H,82,83,84)/b7-6+,10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,35-26+,36-27+,38-23+,48-30+
InChIKey	OVQDNGARECFKHS-CMSQCCFCSA-N
XLogP	6.31
TPSA	369.60 Å²
H-Bond Donors	14
H-Bond Acceptors	17
Rotatable Bonds	48
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid (CID 10351400) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid is CC(=O)NCCCC(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(=O)C(C)C(CC/C=C/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C(\C)C(=O)O)OS(=O)(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid?

The InChIKey is OVQDNGARECFKHS-CMSQCCFCSA-N. The full InChI is InChI=1S/C65H101NO19S/c1-47(29-21-17-13-12-14-18-22-30-48(2)65(80)81)64(79)50(4)61(77)38-23-19-15-10-8-6-7-9-11-16-20-24-39-63(85-86(82,83)84)49(3)62(78)46-60(76)45-57(73)36-27-32-53(69)41-52(68)31-25-34-55(71)43-59(75)44-56(72)35-26-33-54(70)42-58(74)37-28-40-66-51(5)67/h6-12,14-16,18-23,25-27,29-31,35-36,38,47,49-50,52-61,63-64,68-77,79H,13,17,24,28,32-34,37,39-46H2,1-5H3,(H,66,67)(H,80,81)(H,82,83,84)/b7-6+,10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,35-26+,36-27+,38-23+,48-30+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid has a molecular weight of 1232.58 g/mol, XLogP of 6.31, 48 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-acetamido-13,15,34,36,40,42,46,48,50,54,56-undecahydroxy-2,12,14,31-tetramethyl-32-oxo-30-sulfooxynonapentaconta-2,4,6,10,16,18,20,22,24,26,37,43,51-tridecaenoic acid is sourced from PubChem (CID 10351400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).