methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

C31H37ClO12 — CID 25141512

IUPACmethyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESCOC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(O)C2O)C(C)(C(OC(=O)CCl)c2ccoc2)CCC7(O5)C14C
InChIInChI=1S/C31H37ClO12/c1-24(21(40-20(35)12-32)15-6-9-39-13-15)7-8-28-26(3)16(10-18(33)38-5)25(2)14-29(26)30(37,22(25)36)23-31(28,17(24)11-19(34)41-23)44-27(4,42-28)43-29/h6,9,13,16-17,21-23,36-37H,7-8,10-12,14H2,1-5H3
InChIKeyHWQDMJPVWFGTLQ-UHFFFAOYSA-N
MW637.08 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (PubChem CID 25141512) has the molecular formula C31H37ClO12 and a molecular weight of 637.08 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
PubChem CID25141512
Molecular FormulaC31H37ClO12
Molecular Weight637.08 g/mol
Exact Mass636.20
IUPAC Namemethyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESCOC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(O)C2O)C(C)(C(OC(=O)CCl)c2ccoc2)CCC7(O5)C14C
InChIInChI=1S/C31H37ClO12/c1-24(21(40-20(35)12-32)15-6-9-39-13-15)7-8-28-26(3)16(10-18(33)38-5)25(2)14-29(26)30(37,22(25)36)23-31(28,17(24)11-19(34)41-23)44-27(4,42-28)43-29/h6,9,13,16-17,21-23,36-37H,7-8,10-12,14H2,1-5H3
InChIKeyHWQDMJPVWFGTLQ-UHFFFAOYSA-N
XLogP2.52
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.08
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (CID 25141512) is methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate is COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(O)C2O)C(C)(C(OC(=O)CCl)c2ccoc2)CCC7(O5)C14C.
What is the InChIKey of methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate?
The InChIKey is HWQDMJPVWFGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClO12/c1-24(21(40-20(35)12-32)15-6-9-39-13-15)7-8-28-26(3)16(10-18(33)38-5)25(2)14-29(26)30(37,22(25)36)23-31(28,17(24)11-19(34)41-23)44-27(4,42-28)43-29/h6,9,13,16-17,21-23,36-37H,7-8,10-12,14H2,1-5H3.
What are the key properties of methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate?
methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate has a molecular weight of 637.08 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate is sourced from PubChem (CID 25141512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).