(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid

C68H110N4O18S — CID 59980977

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (PubChem CID 59980977) has the molecular formula C68H110N4O18S and a molecular weight of 1303.70 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid
• PubChem CID: 59980977
• Molecular Formula: C68H110N4O18S
• Molecular Weight: 1303.70 g/mol
• Exact Mass: 1302.75
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid
• SMILES: 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/C=C/CC(OS(=O)(=O)O)C(C)C(CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)C1OC1CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C68H110N4O18S/c1-47(28-19-15-11-10-12-16-20-29-48(2)67(84)85)65(83)50(4)61(81)37-21-17-13-8-6-5-7-9-14-18-22-38-63(90-91(86,87)88)49(3)60(72-51-30-23-24-31-51)44-57(78)41-53(74)33-26-34-54(75)42-58(79)45-62(82)66-64(89-66)46-59(80)43-55(76)35-25-32-52(73)40-56(77)36-27-39-71-68(69)70/h5-10,12-14,16-22,25-26,28-29,33,35,37,47,49-66,72-83H,11,15,23-24,27,30-32,34,36,38-46H2,1-4H3,(H,84,85)(H4,69,70,71)(H,86,87,88)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,28-19+,33-26+,35-25+,37-21+,48-29+
• InChIKey: SJOBLWUIVGUDAZ-KRAWXCMTSA-N
• XLogP: 5.60
• TPSA: 412.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 49
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (CID 59980977) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid is 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/C=C/CC(OS(=O)(=O)O)C(C)C(CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)C1OC1CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)NC1CCCC1)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The InChIKey is SJOBLWUIVGUDAZ-KRAWXCMTSA-N. The full InChI is InChI=1S/C68H110N4O18S/c1-47(28-19-15-11-10-12-16-20-29-48(2)67(84)85)65(83)50(4)61(81)37-21-17-13-8-6-5-7-9-14-18-22-38-63(90-91(86,87)88)49(3)60(72-51-30-23-24-31-51)44-57(78)41-53(74)33-26-34-54(75)42-58(79)45-62(82)66-64(89-66)46-59(80)43-55(76)35-25-32-52(73)40-56(77)36-27-39-71-68(69)70/h5-10,12-14,16-22,25-26,28-29,33,35,37,47,49-66,72-83H,11,15,23-24,27,30-32,34,36,38-46H2,1-4H3,(H,84,85)(H4,69,70,71)(H,86,87,88)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,28-19+,33-26+,35-25+,37-21+,48-29+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid has a molecular weight of 1303.70 g/mol, XLogP of 5.60, 49 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-31-(cyclopentylamino)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,33,35,39,41,43-heptahydroxy-2,12,14,30-tetramethyl-29-sulfooxytritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid is sourced from PubChem (CID 59980977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).