methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate

C53H86O17 — CID 70696902

About methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate

methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate (PubChem CID 70696902) has the molecular formula C53H86O17 and a molecular weight of 995.25 g/mol. Its IUPAC name is methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate.

Molecular Properties

• Compound Name: methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate
• PubChem CID: 70696902
• Molecular Formula: C53H86O17
• Molecular Weight: 995.25 g/mol
• Exact Mass: 994.59
• IUPAC Name: methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate
• SMILES: COC(=O)[C@H](O)C/C=C\C/C=C/C[C@@H]1O[C@@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)C[C@H](O)C[C@H]4O[C@@]5(CC[C@H](OC)[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](C)CC[C@@H]5C[C@H](OC)C[C@](CC[C@@H]2C)(O5)O3)CC[C@@H]4C)O1
• InChI: InChI=1S/C53H86O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,32-45,47-49,54-56,58-59H,7,12-31H2,1-6H3/b10-8-,11-9+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-,44+,45-,47-,48-,49-,51-,52+,53+/m0/s1
• InChIKey: NDHIPICYVWOHPY-MFFODREMSA-N
• XLogP: 5.61
• TPSA: 227.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.25
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
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 methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate?

The IUPAC name of methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate (CID 70696902) is methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate.

What is the SMILES notation for methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate?

The canonical SMILES for methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate is COC(=O)[C@H](O)C/C=C\C/C=C/C[C@@H]1O[C@@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)C[C@H](O)C[C@H]4O[C@@]5(CC[C@H](OC)[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](C)CC[C@@H]5C[C@H](OC)C[C@](CC[C@@H]2C)(O5)O3)CC[C@@H]4C)O1.

What is the InChIKey of methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate?

The InChIKey is NDHIPICYVWOHPY-MFFODREMSA-N. The full InChI is InChI=1S/C53H86O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,32-45,47-49,54-56,58-59H,7,12-31H2,1-6H3/b10-8-,11-9+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-,44+,45-,47-,48-,49-,51-,52+,53+/m0/s1.

What are the key properties of methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate?

methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate has a molecular weight of 995.25 g/mol, XLogP of 5.61, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26R,27S,28S,29S,32R,34S,36R,39S)-14,16,27,28-tetrahydroxy-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-dienoate is sourced from PubChem (CID 70696902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).