methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate

C35H42O16 — CID 46878774

IUPACmethyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(O)[C@@](OC(C)=O)([C@H]4O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@H](c8ccoc8)OC(=O)C[C@@]7(O)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O
InChIInChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1
InChIKeyGFLIESFIYQDBCP-LIFKDJGQSA-N
MW718.71 g/mol
LogP1.52
Rot. Bonds6

About methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate

methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate (PubChem CID 46878774) has the molecular formula C35H42O16 and a molecular weight of 718.71 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate
PubChem CID46878774
Molecular FormulaC35H42O16
Molecular Weight718.71 g/mol
Exact Mass718.25
IUPAC Namemethyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(O)[C@@](OC(C)=O)([C@H]4O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@H](c8ccoc8)OC(=O)C[C@@]7(O)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O
InChIInChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1
InChIKeyGFLIESFIYQDBCP-LIFKDJGQSA-N
XLogP1.52
TPSA212.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate?
The IUPAC name of methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate (CID 46878774) is methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate.
What is the SMILES notation for methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate?
The canonical SMILES for methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate is COC(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(O)[C@@](OC(C)=O)([C@H]4O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@H](c8ccoc8)OC(=O)C[C@@]7(O)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O.
What is the InChIKey of methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate?
The InChIKey is GFLIESFIYQDBCP-LIFKDJGQSA-N. The full InChI is InChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate?
methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate has a molecular weight of 718.71 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate is sourced from PubChem (CID 46878774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).