(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

C50H72O9 — CID 139587229

About (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid (PubChem CID 139587229) has the molecular formula C50H72O9 and a molecular weight of 817.12 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
• PubChem CID: 139587229
• Molecular Formula: C50H72O9
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.52
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC1[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)OCC(O)[C@H]1O
• InChI: InChI=1S/C50H72O9/c1-9-37(2)24-16-14-12-10-11-13-15-17-35-45(52)58-47-46(53)44(51)36-57-50(47)59-49(56)43(8)34-23-32-41(6)30-21-28-39(4)26-19-18-25-38(3)27-20-29-40(5)31-22-33-42(7)48(54)55/h18-23,25-34,37,44,46-47,50-51,53H,9-17,24,35-36H2,1-8H3,(H,54,55)/b19-18+,27-20+,28-21+,31-22+,32-23+,38-25+,39-26+,40-29+,41-30+,42-33+,43-34+/t37?,44?,46-,47?,50+/m1/s1
• InChIKey: ZBOMTHMFCQJEHX-VZEGLGLZSA-N
• XLogP: 11.01
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid?

The IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid (CID 139587229) is (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid.

What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid?

The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid is CCC(C)CCCCCCCCCCC(=O)OC1[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)OCC(O)[C@H]1O.

What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid?

The InChIKey is ZBOMTHMFCQJEHX-VZEGLGLZSA-N. The full InChI is InChI=1S/C50H72O9/c1-9-37(2)24-16-14-12-10-11-13-15-17-35-45(52)58-47-46(53)44(51)36-57-50(47)59-49(56)43(8)34-23-32-41(6)30-21-28-39(4)26-19-18-25-38(3)27-20-29-40(5)31-22-33-42(7)48(54)55/h18-23,25-34,37,44,46-47,50-51,53H,9-17,24,35-36H2,1-8H3,(H,54,55)/b19-18+,27-20+,28-21+,31-22+,32-23+,38-25+,39-26+,40-29+,41-30+,42-33+,43-34+/t37?,44?,46-,47?,50+/m1/s1.

What are the key properties of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid?

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid has a molecular weight of 817.12 g/mol, XLogP of 11.01, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid is sourced from PubChem (CID 139587229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).