[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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

C66H80O24 — CID 160700780

IUPAC[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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(=O)c2ccoc2)CCC7(O5)C14C.COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(OC(=O)C(C)C)C2OC(=O)C(C)C)C(C)(C(=O)c2ccoc2)CCC7(O5)C14C
InChIInChI=1S/C37H46O13.C29H34O11/c1-18(2)26(41)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5,25(40)20-10-13-44-16-20)22-15-24(39)45-29(37(28,35)47-27(42)19(3)4)36(22,34)50-33(8,48-34)49-35;1-22(19(32)14-6-9-36-12-14)7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)33)21-29(26,16(22)11-18(31)37-21)40-25(4,38-26)39-27/h10,13,16,18-19,21-22,28-29H,11-12,14-15,17H2,1-9H3;6,9,12,15-16,20-21,33-34H,7-8,10-11,13H2,1-5H3
InChIKeyRQOWMLUJUROAPL-UHFFFAOYSA-N
MW1257.34 g/mol
LogP6.17
Rot. Bonds12

About [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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

[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 160700780) has the molecular formula C66H80O24 and a molecular weight of 1257.34 g/mol. Its IUPAC name is [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 Name[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 CID160700780
Molecular FormulaC66H80O24
Molecular Weight1257.34 g/mol
Exact Mass1256.50
IUPAC Name[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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(=O)c2ccoc2)CCC7(O5)C14C.COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(OC(=O)C(C)C)C2OC(=O)C(C)C)C(C)(C(=O)c2ccoc2)CCC7(O5)C14C
InChIInChI=1S/C37H46O13.C29H34O11/c1-18(2)26(41)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5,25(40)20-10-13-44-16-20)22-15-24(39)45-29(37(28,35)47-27(42)19(3)4)36(22,34)50-33(8,48-34)49-35;1-22(19(32)14-6-9-36-12-14)7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)33)21-29(26,16(22)11-18(31)37-21)40-25(4,38-26)39-27/h10,13,16,18-19,21-22,28-29H,11-12,14-15,17H2,1-9H3;6,9,12,15-16,20-21,33-34H,7-8,10-11,13H2,1-5H3
InChIKeyRQOWMLUJUROAPL-UHFFFAOYSA-N
XLogP6.17
TPSA314.06 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.34
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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

Related Compounds

methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-methylidene-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 165057120
methyl 2-[4-[furan-3-yl(hydroxy)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-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 158506947
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
[(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate
CID 71770766
methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
CID 71045030
methyl 2-[15,16-diacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-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 25143081
[6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate
CID 163049982
[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate
CID 163028606
methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-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 74395493
CID 178037339
CID 178037339
2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 167109617
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346

Frequently Asked Questions

What is the IUPAC name of [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 160700780) is [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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(=O)c2ccoc2)CCC7(O5)C14C.COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(OC(=O)C(C)C)C2OC(=O)C(C)C)C(C)(C(=O)c2ccoc2)CCC7(O5)C14C.
What is the InChIKey of [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 RQOWMLUJUROAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O13.C29H34O11/c1-18(2)26(41)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5,25(40)20-10-13-44-16-20)22-15-24(39)45-29(37(28,35)47-27(42)19(3)4)36(22,34)50-33(8,48-34)49-35;1-22(19(32)14-6-9-36-12-14)7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)33)21-29(26,16(22)11-18(31)37-21)40-25(4,38-26)39-27/h10,13,16,18-19,21-22,28-29H,11-12,14-15,17H2,1-9H3;6,9,12,15-16,20-21,33-34H,7-8,10-11,13H2,1-5H3.
What are the key properties of [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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?
[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 1257.34 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-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 160700780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).