2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid

C52H84O18 — CID 74218191

About 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid

2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid (PubChem CID 74218191) has the molecular formula C52H84O18 and a molecular weight of 997.23 g/mol. Its IUPAC name is 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid
• PubChem CID: 74218191
• Molecular Formula: C52H84O18
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.57
• IUPAC Name: 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid
• SMILES: COC1CC2CCC(C)C(O)C(O)C3OC4(CCC(C)C(CC(O)CC(O)C(O)C5CCCC(CC(=O)OC6CC7(OC6CC=CCC=CCC(O)C(=O)O)OC(CCC7C)(C1)O2)O5)O4)CCC3OC
• InChI: InChI=1S/C52H84O18/c1-30-18-21-50-23-20-41(63-5)48(69-50)47(59)45(57)31(2)16-17-35-26-36(62-4)28-51(66-35)22-19-32(3)52(70-51)29-43(39(68-52)14-10-8-6-7-9-13-37(54)49(60)61)65-44(56)27-34-12-11-15-40(64-34)46(58)38(55)24-33(53)25-42(30)67-50/h7-10,30-43,45-48,53-55,57-59H,6,11-29H2,1-5H3,(H,60,61)
• InChIKey: INBHXYTYHXXFFH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid?

The IUPAC name of 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid (CID 74218191) is 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid.

What is the SMILES notation for 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid?

The canonical SMILES for 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid is COC1CC2CCC(C)C(O)C(O)C3OC4(CCC(C)C(CC(O)CC(O)C(O)C5CCCC(CC(=O)OC6CC7(OC6CC=CCC=CCC(O)C(=O)O)OC(CCC7C)(C1)O2)O5)O4)CCC3OC.

What is the InChIKey of 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid?

The InChIKey is INBHXYTYHXXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O18/c1-30-18-21-50-23-20-41(63-5)48(69-50)47(59)45(57)31(2)16-17-35-26-36(62-4)28-51(66-35)22-19-32(3)52(70-51)29-43(39(68-52)14-10-8-6-7-9-13-37(54)49(60)61)65-44(56)27-34-12-11-15-40(64-34)46(58)38(55)24-33(53)25-42(30)67-50/h7-10,30-43,45-48,53-55,57-59H,6,11-29H2,1-5H3,(H,60,61).

What are the key properties of 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid?

2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid has a molecular weight of 997.23 g/mol, XLogP of 4.50, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid is sourced from PubChem (CID 74218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).