[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate

C52H83NO15Si2 — CID 101059558

IUPAC[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H]3OC(=O)CC/C=C/C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](CC)(CC)CC)C(=O)O[C@@H]4C[C@]3(O)C(C)(C)C(=C4C)[C@H](OC(C)=O)C(=O)[C@]12C
InChIInChI=1S/C52H83NO15Si2/c1-16-69(17-2,18-3)67-37-29-38-51(31-61-38,65-34(9)55)43-45-52(60)30-36(32(7)40(49(52,13)14)42(62-33(8)54)44(57)50(37,43)15)63-46(58)41(68-70(19-4,20-5)21-6)35(53-47(59)66-48(10,11)12)27-25-23-22-24-26-28-39(56)64-45/h22,24-25,27,35-38,41-43,45,60H,16-21,23,26,28-31H2,1-15H3,(H,53,59)/b24-22+,27-25-/t35-,36+,37-,38+,41+,42-,43+,45+,50+,51-,52+/m0/s1
InChIKeyRMAAMPKWGBBHHF-BAHDWLGVSA-N
MW1018.40 g/mol
LogP8.50
Rot. Bonds13

About [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate

[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate (PubChem CID 101059558) has the molecular formula C52H83NO15Si2 and a molecular weight of 1018.40 g/mol. Its IUPAC name is [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate
PubChem CID101059558
Molecular FormulaC52H83NO15Si2
Molecular Weight1018.40 g/mol
Exact Mass1017.53
IUPAC Name[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H]3OC(=O)CC/C=C/C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](CC)(CC)CC)C(=O)O[C@@H]4C[C@]3(O)C(C)(C)C(=C4C)[C@H](OC(C)=O)C(=O)[C@]12C
InChIInChI=1S/C52H83NO15Si2/c1-16-69(17-2,18-3)67-37-29-38-51(31-61-38,65-34(9)55)43-45-52(60)30-36(32(7)40(49(52,13)14)42(62-33(8)54)44(57)50(37,43)15)63-46(58)41(68-70(19-4,20-5)21-6)35(53-47(59)66-48(10,11)12)27-25-23-22-24-26-28-39(56)64-45/h22,24-25,27,35-38,41-43,45,60H,16-21,23,26,28-31H2,1-15H3,(H,53,59)/b24-22+,27-25-/t35-,36+,37-,38+,41+,42-,43+,45+,50+,51-,52+/m0/s1
InChIKeyRMAAMPKWGBBHHF-BAHDWLGVSA-N
XLogP8.50
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.40
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate with MolForge

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Related Compounds

[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate
CID 22836755
[(2R,4S,5S,7R,10S,11R,12S,17E,24S,25R,28S,30S)-10-acetyloxy-5,25,30-trihydroxy-4,31,31,32-tetramethyl-24-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,26-trioxo-8,13,27-trioxahexacyclo[26.3.1.119,23.04,11.07,10.012,30]tritriaconta-1(32),17,19(33),20,22-pentaen-2-yl] acetate
CID 10629294
[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate
CID 10843202
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-dimethoxybenzoate
CID 11721874
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-ethenylbenzoate
CID 101160298
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10556889
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-(trifluoromethoxy)benzoate
CID 140885286
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-dimethoxybenzoate
CID 140504514
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10260412
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10581735

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate?
The IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate (CID 101059558) is [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate.
What is the SMILES notation for [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate?
The canonical SMILES for [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H]3OC(=O)CC/C=C/C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](CC)(CC)CC)C(=O)O[C@@H]4C[C@]3(O)C(C)(C)C(=C4C)[C@H](OC(C)=O)C(=O)[C@]12C.
What is the InChIKey of [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate?
The InChIKey is RMAAMPKWGBBHHF-BAHDWLGVSA-N. The full InChI is InChI=1S/C52H83NO15Si2/c1-16-69(17-2,18-3)67-37-29-38-51(31-61-38,65-34(9)55)43-45-52(60)30-36(32(7)40(49(52,13)14)42(62-33(8)54)44(57)50(37,43)15)63-46(58)41(68-70(19-4,20-5)21-6)35(53-47(59)66-48(10,11)12)27-25-23-22-24-26-28-39(56)64-45/h22,24-25,27,35-38,41-43,45,60H,16-21,23,26,28-31H2,1-15H3,(H,53,59)/b24-22+,27-25-/t35-,36+,37-,38+,41+,42-,43+,45+,50+,51-,52+/m0/s1.
What are the key properties of [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate?
[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate has a molecular weight of 1018.40 g/mol, XLogP of 8.50, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate is sourced from PubChem (CID 101059558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).