methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

C42H54O19 — CID 163191451

IUPACmethyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)CC3(O)[C@@](OC(C)=O)([C@H]4O[C@]5(C(C)C)C[C@@H]6[C@](C)([C@@H](OC(C)=O)c7ccoc7)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@@]64O5)[C@]13C)[C@H]2OC(C)=O
InChIInChI=1S/C42H54O19/c1-18(2)38-15-26-36(10,29(55-20(4)44)25-13-14-53-16-25)30(56-21(5)45)31(57-22(6)46)42(51)37(11)28(27(32(49)52-12)54-19(3)43)35(9)17-39(37,50)41(59-24(8)48,33(35)58-23(7)47)34(60-38)40(26,42)61-38/h13-14,16,18,26-31,33-34,50-51H,15,17H2,1-12H3/t26-,27-,28+,29+,30+,31-,33+,34+,35-,36-,37-,38-,39?,40-,41+,42+/m1/s1
InChIKeyZQUZRNHPRFSZEZ-OZUVGKERSA-N
MW862.87 g/mol
LogP2.15
Rot. Bonds11

About methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate (PubChem CID 163191451) has the molecular formula C42H54O19 and a molecular weight of 862.87 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
PubChem CID163191451
Molecular FormulaC42H54O19
Molecular Weight862.87 g/mol
Exact Mass862.33
IUPAC Namemethyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)CC3(O)[C@@](OC(C)=O)([C@H]4O[C@]5(C(C)C)C[C@@H]6[C@](C)([C@@H](OC(C)=O)c7ccoc7)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@@]64O5)[C@]13C)[C@H]2OC(C)=O
InChIInChI=1S/C42H54O19/c1-18(2)38-15-26-36(10,29(55-20(4)44)25-13-14-53-16-25)30(56-21(5)45)31(57-22(6)46)42(51)37(11)28(27(32(49)52-12)54-19(3)43)35(9)17-39(37,50)41(59-24(8)48,33(35)58-23(7)47)34(60-38)40(26,42)61-38/h13-14,16,18,26-31,33-34,50-51H,15,17H2,1-12H3/t26-,27-,28+,29+,30+,31-,33+,34+,35-,36-,37-,38-,39?,40-,41+,42+/m1/s1
InChIKeyZQUZRNHPRFSZEZ-OZUVGKERSA-N
XLogP2.15
TPSA256.16 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.87
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?
The IUPAC name of methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate (CID 163191451) is methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate.
What is the SMILES notation for methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?
The canonical SMILES for methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate is COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)CC3(O)[C@@](OC(C)=O)([C@H]4O[C@]5(C(C)C)C[C@@H]6[C@](C)([C@@H](OC(C)=O)c7ccoc7)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@@]64O5)[C@]13C)[C@H]2OC(C)=O.
What is the InChIKey of methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?
The InChIKey is ZQUZRNHPRFSZEZ-OZUVGKERSA-N. The full InChI is InChI=1S/C42H54O19/c1-18(2)38-15-26-36(10,29(55-20(4)44)25-13-14-53-16-25)30(56-21(5)45)31(57-22(6)46)42(51)37(11)28(27(32(49)52-12)54-19(3)43)35(9)17-39(37,50)41(59-24(8)48,33(35)58-23(7)47)34(60-38)40(26,42)61-38/h13-14,16,18,26-31,33-34,50-51H,15,17H2,1-12H3/t26-,27-,28+,29+,30+,31-,33+,34+,35-,36-,37-,38-,39?,40-,41+,42+/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate?
methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate has a molecular weight of 862.87 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-2-[(1S,2S,3R,5R,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-11,16-dihydroxy-8,12,14-trimethyl-5-propan-2-yl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate is sourced from PubChem (CID 163191451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).