(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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

C68H105N3O20S — CID 10441474

IUPAC(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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
SMILESCC(=O)NC(=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)NC(C)=O
InChIInChI=1S/C68H105N3O20S/c1-48(30-22-18-14-13-15-19-23-31-49(2)67(86)87)66(85)51(4)63(83)39-24-20-16-11-9-7-8-10-12-17-21-25-40-65(91-92(88,89)90)50(3)64(84)47-62(82)46-59(79)37-28-33-55(75)42-54(74)32-26-35-57(77)44-61(81)45-58(78)36-27-34-56(76)43-60(80)38-29-41-69-68(70-52(5)72)71-53(6)73/h7-13,15-17,19-24,26-28,30-32,36-37,39,48,50-51,54-63,65-66,74-83,85H,14,18,25,29,33-35,38,40-47H2,1-6H3,(H,86,87)(H,88,89,90)(H2,69,70,71,72,73)/b8-7+,11-9+,12-10+,15-13+,20-16+,21-17+,23-19+,30-22+,32-26+,36-27+,37-28+,39-24+,49-31+
InChIKeyDUGWPOLJPIWYLF-MNIMVHDTSA-N
MW1316.66 g/mol
LogP5.81
Rot. Bonds48

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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 10441474) has the molecular formula C68H105N3O20S and a molecular weight of 1316.66 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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 CID10441474
Molecular FormulaC68H105N3O20S
Molecular Weight1316.66 g/mol
Exact Mass1315.70
IUPAC Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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
SMILESCC(=O)NC(=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)NC(C)=O
InChIInChI=1S/C68H105N3O20S/c1-48(30-22-18-14-13-15-19-23-31-49(2)67(86)87)66(85)51(4)63(83)39-24-20-16-11-9-7-8-10-12-17-21-25-40-65(91-92(88,89)90)50(3)64(84)47-62(82)46-59(79)37-28-33-55(75)42-54(74)32-26-35-57(77)44-61(81)45-58(78)36-27-34-56(76)43-60(80)38-29-41-69-68(70-52(5)72)71-53(6)73/h7-13,15-17,19-24,26-28,30-32,36-37,39,48,50-51,54-63,65-66,74-83,85H,14,18,25,29,33-35,38,40-47H2,1-6H3,(H,86,87)(H,88,89,90)(H2,69,70,71,72,73)/b8-7+,11-9+,12-10+,15-13+,20-16+,21-17+,23-19+,30-22+,32-26+,36-27+,37-28+,39-24+,49-31+
InChIKeyDUGWPOLJPIWYLF-MNIMVHDTSA-N
XLogP5.81
TPSA411.06 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001316.66
LogP ≤ 55.81
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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 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 (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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 10441474) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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)NC(=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)NC(C)=O.
What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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 DUGWPOLJPIWYLF-MNIMVHDTSA-N. The full InChI is InChI=1S/C68H105N3O20S/c1-48(30-22-18-14-13-15-19-23-31-49(2)67(86)87)66(85)51(4)63(83)39-24-20-16-11-9-7-8-10-12-17-21-25-40-65(91-92(88,89)90)50(3)64(84)47-62(82)46-59(79)37-28-33-55(75)42-54(74)32-26-35-57(77)44-61(81)45-58(78)36-27-34-56(76)43-60(80)38-29-41-69-68(70-52(5)72)71-53(6)73/h7-13,15-17,19-24,26-28,30-32,36-37,39,48,50-51,54-63,65-66,74-83,85H,14,18,25,29,33-35,38,40-47H2,1-6H3,(H,86,87)(H,88,89,90)(H2,69,70,71,72,73)/b8-7+,11-9+,12-10+,15-13+,20-16+,21-17+,23-19+,30-22+,32-26+,36-27+,37-28+,39-24+,49-31+.
What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,37E,43E,51E)-59-(diacetamidomethylideneamino)-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-(diacetamidomethylideneamino)-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 1316.66 g/mol, XLogP of 5.81, 48 rotatable bonds, 15 hydrogen bond donors, and 19 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-(diacetamidomethylideneamino)-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 10441474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).