[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C70H98O20Si — CID 158312325

IUPAC[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[Si](CC)(CC)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C(C4OC(C)(C)OC4[C@]12C)C3(C)C
InChIInChI=1S/C38H56O10Si.C32H42O10/c1-11-49(12-2,13-3)48-26-19-27-37(21-43-27,45-23(5)39)30-32(44-33(41)24-17-15-14-16-18-24)38(42)20-25(40)22(4)28(34(38,6)7)29-31(36(26,30)10)47-35(8,9)46-29;1-16-19(34)14-32(37)26(39-27(36)18-11-9-8-10-12-18)24-30(7,20(35)13-21-31(24,15-38-21)40-17(2)33)25-23(22(16)28(32,3)4)41-29(5,6)42-25/h14-18,25-27,29-32,40,42H,11-13,19-21H2,1-10H3;8-12,19-21,23-26,34-35,37H,13-15H2,1-7H3/t25?,26?,27?,29?,30?,31?,32?,36-,37?,38?;19-,20-,21+,23+,24-,25+,26-,30+,31-,32+/m10/s1
InChIKeyGNVDZKKGVUFKIX-HORZYJALSA-N
MW1287.62 g/mol
LogP8.37
Rot. Bonds11

About [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 158312325) has the molecular formula C70H98O20Si and a molecular weight of 1287.62 g/mol. Its IUPAC name is [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

Compound Name[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
PubChem CID158312325
Molecular FormulaC70H98O20Si
Molecular Weight1287.62 g/mol
Exact Mass1286.64
IUPAC Name[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[Si](CC)(CC)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C(C4OC(C)(C)OC4[C@]12C)C3(C)C
InChIInChI=1S/C38H56O10Si.C32H42O10/c1-11-49(12-2,13-3)48-26-19-27-37(21-43-27,45-23(5)39)30-32(44-33(41)24-17-15-14-16-18-24)38(42)20-25(40)22(4)28(34(38,6)7)29-31(36(26,30)10)47-35(8,9)46-29;1-16-19(34)14-32(37)26(39-27(36)18-11-9-8-10-12-18)24-30(7,20(35)13-21-31(24,15-38-21)40-17(2)33)25-23(22(16)28(32,3)4)41-29(5,6)42-25/h14-18,25-27,29-32,40,42H,11-13,19-21H2,1-10H3;8-12,19-21,23-26,34-35,37H,13-15H2,1-7H3/t25?,26?,27?,29?,30?,31?,32?,36-,37?,38?;19-,20-,21+,23+,24-,25+,26-,30+,31-,32+/m10/s1
InChIKeyGNVDZKKGVUFKIX-HORZYJALSA-N
XLogP8.37
TPSA270.96 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.62
LogP ≤ 58.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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 [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate with MolForge

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Related Compounds

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CID 12986639
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate
CID 20642951
[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160943309
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-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 58864561
[(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174139598
[(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 54371017
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-(cyclopropanecarbonyloxy)-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 59050489
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-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 10818678
[(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,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354

Frequently Asked Questions

What is the IUPAC name of [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The IUPAC name of [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 158312325) is [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.
What is the SMILES notation for [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The canonical SMILES for [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[Si](CC)(CC)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(O)C(C)=C(C4OC(C)(C)OC4[C@]12C)C3(C)C.
What is the InChIKey of [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The InChIKey is GNVDZKKGVUFKIX-HORZYJALSA-N. The full InChI is InChI=1S/C38H56O10Si.C32H42O10/c1-11-49(12-2,13-3)48-26-19-27-37(21-43-27,45-23(5)39)30-32(44-33(41)24-17-15-14-16-18-24)38(42)20-25(40)22(4)28(34(38,6)7)29-31(36(26,30)10)47-35(8,9)46-29;1-16-19(34)14-32(37)26(39-27(36)18-11-9-8-10-12-18)24-30(7,20(35)13-21-31(24,15-38-21)40-17(2)33)25-23(22(16)28(32,3)4)41-29(5,6)42-25/h14-18,25-27,29-32,40,42H,11-13,19-21H2,1-10H3;8-12,19-21,23-26,34-35,37H,13-15H2,1-7H3/t25?,26?,27?,29?,30?,31?,32?,36-,37?,38?;19-,20-,21+,23+,24-,25+,26-,30+,31-,32+/m10/s1.
What are the key properties of [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 1287.62 g/mol, XLogP of 8.37, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 158312325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).