methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate

C54H85ClO17 — CID 74218338

About methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate

methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate (PubChem CID 74218338) has the molecular formula C54H85ClO17 and a molecular weight of 1041.71 g/mol. Its IUPAC name is methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate.

Molecular Properties

• Compound Name: methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
• PubChem CID: 74218338
• Molecular Formula: C54H85ClO17
• Molecular Weight: 1041.71 g/mol
• Exact Mass: 1040.55
• IUPAC Name: methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
• SMILES: COC(=O)C(CC=CCC=CCC1OC23CC1OC(=O)CC1CCCC(CC(O)CC(O)CC4OC5(C=CC4C)CCC(OC)C(O5)C(O)C(O)C(C)CCC4OC(CCC2C)(CC(OC)C4Cl)O3)O1)OC
• InChI: InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3
• InChIKey: XHFSBLQCTFLUBQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 216.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate?

The IUPAC name of methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate (CID 74218338) is methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate.

What is the SMILES notation for methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate?

The canonical SMILES for methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate is COC(=O)C(CC=CCC=CCC1OC23CC1OC(=O)CC1CCCC(CC(O)CC(O)CC4OC5(C=CC4C)CCC(OC)C(O5)C(O)C(O)C(C)CCC4OC(CCC2C)(CC(OC)C4Cl)O3)O1)OC.

What is the InChIKey of methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate?

The InChIKey is XHFSBLQCTFLUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3.

What are the key properties of methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate?

methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate has a molecular weight of 1041.71 g/mol, XLogP of 6.26, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-(33-chloro-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]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate is sourced from PubChem (CID 74218338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).