[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate

C44H56O20 — CID 175744413

IUPAC[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate
SMILESCOC(=O)C[C@H]1C2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)C(OC(C)=O)C(OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)(O)C(C)O
InChIInChI=1S/C44H56O20/c1-18(2)27(50)26-28-37(8,29(60-32(26)51)23-13-14-56-16-23)30(57-20(4)46)31(58-21(5)47)44-39(10)24(15-25(49)55-12)36(7)17-41(39)42(54,33(36)61-35(52)38(9,53)19(3)45)34(59-22(6)48)43(28,44)63-40(11,62-41)64-44/h13-14,16,18-19,24,28-31,33-34,45,50,53-54H,15,17H2,1-12H3/b27-26-/t19?,24-,28+,29-,30?,31?,33-,34+,36?,37+,38?,39+,40+,41+,42-,43+,44-/m0/s1
InChIKeyZHAJEMPTKSAJAC-KQRZBLHMSA-N
MW904.91 g/mol
LogP2.14
Rot. Bonds10

About [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate

[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate (PubChem CID 175744413) has the molecular formula C44H56O20 and a molecular weight of 904.91 g/mol. Its IUPAC name is [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate
PubChem CID175744413
Molecular FormulaC44H56O20
Molecular Weight904.91 g/mol
Exact Mass904.34
IUPAC Name[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate
SMILESCOC(=O)C[C@H]1C2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)C(OC(C)=O)C(OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)(O)C(C)O
InChIInChI=1S/C44H56O20/c1-18(2)27(50)26-28-37(8,29(60-32(26)51)23-13-14-56-16-23)30(57-20(4)46)31(58-21(5)47)44-39(10)24(15-25(49)55-12)36(7)17-41(39)42(54,33(36)61-35(52)38(9,53)19(3)45)34(59-22(6)48)43(28,44)63-40(11,62-41)64-44/h13-14,16,18-19,24,28-31,33-34,45,50,53-54H,15,17H2,1-12H3/b27-26-/t19?,24-,28+,29-,30?,31?,33-,34+,36?,37+,38?,39+,40+,41+,42-,43+,44-/m0/s1
InChIKeyZHAJEMPTKSAJAC-KQRZBLHMSA-N
XLogP2.14
TPSA279.55 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.91
LogP ≤ 52.14
H-Bond Donors ≤ 54
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 [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate with MolForge

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Related Compounds

[(1R,2S,3Z,6S,7R,8R,9R,10R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-hydroxy-2-methylpropanoate
CID 54718933
[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 163055270
[(1R,6S,7R,9R,10R,15R,16S,19S,20S)-18-acetyloxy-6-(furan-3-yl)-9,19,20-trimethoxy-3-(1-methoxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 6708570
2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid
CID 54686937
methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-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 162855683
methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate
CID 71044976
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
methyl 2-[(1R,2R,3R,4R,5S,6E,9R,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,16-triacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-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 163191320
[(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 23281502
[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 101280265
[(1S,2S,7R,9R,18S,20R)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
CID 16757939
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 [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate?
The IUPAC name of [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate (CID 175744413) is [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate?
The canonical SMILES for [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate is COC(=O)C[C@H]1C2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H]7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)C(OC(C)=O)C(OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(=O)C(C)(O)C(C)O.
What is the InChIKey of [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate?
The InChIKey is ZHAJEMPTKSAJAC-KQRZBLHMSA-N. The full InChI is InChI=1S/C44H56O20/c1-18(2)27(50)26-28-37(8,29(60-32(26)51)23-13-14-56-16-23)30(57-20(4)46)31(58-21(5)47)44-39(10)24(15-25(49)55-12)36(7)17-41(39)42(54,33(36)61-35(52)38(9,53)19(3)45)34(59-22(6)48)43(28,44)63-40(11,62-41)64-44/h13-14,16,18-19,24,28-31,33-34,45,50,53-54H,15,17H2,1-12H3/b27-26-/t19?,24-,28+,29-,30?,31?,33-,34+,36?,37+,38?,39+,40+,41+,42-,43+,44-/m0/s1.
What are the key properties of [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate?
[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate has a molecular weight of 904.91 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate is sourced from PubChem (CID 175744413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).