(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-dienoic acid

C52H84O17 — CID 70696901

About (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-dienoic acid

(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-dienoic acid (PubChem CID 70696901) has the molecular formula C52H84O17 and a molecular weight of 981.23 g/mol. Its IUPAC name is (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-dienoic acid.

Molecular Properties

• Compound Name: (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-dienoic acid
• PubChem CID: 70696901
• Molecular Formula: C52H84O17
• Molecular Weight: 981.23 g/mol
• Exact Mass: 980.57
• IUPAC Name: (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-dienoic acid
• SMILES: CO[C@H]1C[C@H]2CC[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@]4(CC[C@@H]3OC)CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\C[C@@H](O)C(=O)O)O[C@](CC[C@@H]6C)(C1)O2)O3)O4
• InChI: InChI=1S/C52H84O17/c1-31-18-21-50-23-20-42(62-5)48(68-50)47(58)46(57)32(2)16-17-38-27-39(61-4)29-51(65-38)22-19-33(3)52(69-51)30-44(41(67-52)15-10-8-6-7-9-14-40(55)49(59)60)64-45(56)28-37-13-11-12-36(63-37)25-34(53)24-35(54)26-43(31)66-50/h7-10,31-44,46-48,53-55,57-58H,6,11-30H2,1-5H3,(H,59,60)/b9-7-,10-8+/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,46-,47-,48-,50-,51+,52+/m0/s1
• InChIKey: HMADRIBUUCSHFV-UONBDMEISA-N
• XLogP: 5.53
• TPSA: 238.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.23
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-dienoic acid?

The IUPAC name of (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-dienoic acid (CID 70696901) is (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-dienoic acid.

What is the SMILES notation for (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-dienoic acid?

The canonical SMILES for (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-dienoic acid is CO[C@H]1C[C@H]2CC[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@]4(CC[C@@H]3OC)CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\C[C@@H](O)C(=O)O)O[C@](CC[C@@H]6C)(C1)O2)O3)O4.

What is the InChIKey of (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-dienoic acid?

The InChIKey is HMADRIBUUCSHFV-UONBDMEISA-N. The full InChI is InChI=1S/C52H84O17/c1-31-18-21-50-23-20-42(62-5)48(68-50)47(58)46(57)32(2)16-17-38-27-39(61-4)29-51(65-38)22-19-33(3)52(69-51)30-44(41(67-52)15-10-8-6-7-9-14-40(55)49(59)60)64-45(56)28-37-13-11-12-36(63-37)25-34(53)24-35(54)26-43(31)66-50/h7-10,31-44,46-48,53-55,57-58H,6,11-30H2,1-5H3,(H,59,60)/b9-7-,10-8+/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,46-,47-,48-,50-,51+,52+/m0/s1.

What are the key properties of (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-dienoic acid?

(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-dienoic acid has a molecular weight of 981.23 g/mol, XLogP of 5.53, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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-dienoic acid is sourced from PubChem (CID 70696901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).