methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

C42H50O20 — CID 118712126

IUPACmethyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESCC/C(O)=C1/C(=O)O[C@@H]2[C@@]3(OC(C)=O)[C@@H](OC(C)=O)C4(C)C[C@]35OC3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC
InChIInChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,30(55-19(3)44)23-12-13-53-15-23)31(56-20(4)45)29(50)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)41(59-22(6)47,33(35)57-21(5)46)34(58-32(27)51)40(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,50H,11,14,16-17H2,1-10H3/b27-24-/t25-,28+,29+,30-,31-,33-,34-,35?,36+,37?,38+,39+,40+,41-,42-/m0/s1
InChIKeyIGWPCGRXNDCOOF-AWYPSXESSA-N
MW874.84 g/mol
LogP2.33
Rot. Bonds11

About methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 118712126) has the molecular formula C42H50O20 and a molecular weight of 874.84 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 CID118712126
Molecular FormulaC42H50O20
Molecular Weight874.84 g/mol
Exact Mass874.29
IUPAC Namemethyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
SMILESCC/C(O)=C1/C(=O)O[C@@H]2[C@@]3(OC(C)=O)[C@@H](OC(C)=O)C4(C)C[C@]35OC3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC
InChIInChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,30(55-19(3)44)23-12-13-53-15-23)31(56-20(4)45)29(50)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)41(59-22(6)47,33(35)57-21(5)46)34(58-32(27)51)40(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,50H,11,14,16-17H2,1-10H3/b27-24-/t25-,28+,29+,30-,31-,33-,34-,35?,36+,37?,38+,39+,40+,41-,42-/m0/s1
InChIKeyIGWPCGRXNDCOOF-AWYPSXESSA-N
XLogP2.33
TPSA265.39 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.84
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 118712126) is methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 CC/C(O)=C1/C(=O)O[C@@H]2[C@@]3(OC(C)=O)[C@@H](OC(C)=O)C4(C)C[C@]35OC3(C)O[C@]26[C@H]1[C@](C)([C@@H](OC(C)=O)c1ccoc1)[C@@H](OC(C)=O)[C@@H](O)[C@]6(O3)[C@]5(COC(C)=O)[C@H]4CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 IGWPCGRXNDCOOF-AWYPSXESSA-N. The full InChI is InChI=1S/C42H50O20/c1-11-24(48)27-28-36(8,30(55-19(3)44)23-12-13-53-15-23)31(56-20(4)45)29(50)42-38(17-54-18(2)43)25(14-26(49)52-10)35(7)16-39(38)41(59-22(6)47,33(35)57-21(5)46)34(58-32(27)51)40(28,42)61-37(9,60-39)62-42/h12-13,15,25,28-31,33-34,48,50H,11,14,16-17H2,1-10H3/b27-24-/t25-,28+,29+,30-,31-,33-,34-,35?,36+,37?,38+,39+,40+,41-,42-/m0/s1.
What are the key properties of methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 874.84 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3R,4R,5S,6Z,9S,10R,14R,15S,16S,17S,18S,19S)-3,15,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-2-hydroxy-6-(1-hydroxypropylidene)-4,12,17-trimethyl-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 118712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).