[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C33H54O9Si2 — CID 58651559

IUPAC[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O[Si](C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]21)C3(C)C
InChIInChI=1S/C33H54O9Si2/c1-18-21(41-43(10,11)12)16-33-27(38-28(36)40-33)25-31(9,26(35)19(2)24(18)30(33,7)8)22(42-44(13,14)29(4,5)6)15-23-32(25,17-37-23)39-20(3)34/h19,21-23,25,27H,15-17H2,1-14H3/t19-,21+,22+,23-,25+,27+,31-,32+,33-/m1/s1
InChIKeyWIWHHMDYZCCWGV-ACELAJSUSA-N
MW650.96 g/mol
LogP6.56
Rot. Bonds5

About [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 58651559) has the molecular formula C33H54O9Si2 and a molecular weight of 650.96 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
PubChem CID58651559
Molecular FormulaC33H54O9Si2
Molecular Weight650.96 g/mol
Exact Mass650.33
IUPAC Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O[Si](C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]21)C3(C)C
InChIInChI=1S/C33H54O9Si2/c1-18-21(41-43(10,11)12)16-33-27(38-28(36)40-33)25-31(9,26(35)19(2)24(18)30(33,7)8)22(42-44(13,14)29(4,5)6)15-23-32(25,17-37-23)39-20(3)34/h19,21-23,25,27H,15-17H2,1-14H3/t19-,21+,22+,23-,25+,27+,31-,32+,33-/m1/s1
InChIKeyWIWHHMDYZCCWGV-ACELAJSUSA-N
XLogP6.56
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.96
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate with MolForge

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Related Compounds

[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 10907986
[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11028747
[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 138974122
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 164672321
Ixngjtcukgyypu-kfvfdafssa-
CID 21727463
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-10,14,17,17-tetramethyl-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 9961698
[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 11158570
2-Debenzoyl-7,10-bis[O-(triethylsilyl)]-10-deacetyl-13-O-trimethylsilyl Baccatin III
CID 15297410
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-3,14-dioxo-12,15-bis(triethylsilyloxy)-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 15297411
CID 22952265
CID 22952265
[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 46783624
(12S,13R,15R)-7-hydroxy-12,13,15,17,20,20-hexamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 53767905

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 58651559) is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](O[Si](C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]21)C3(C)C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The InChIKey is WIWHHMDYZCCWGV-ACELAJSUSA-N. The full InChI is InChI=1S/C33H54O9Si2/c1-18-21(41-43(10,11)12)16-33-27(38-28(36)40-33)25-31(9,26(35)19(2)24(18)30(33,7)8)22(42-44(13,14)29(4,5)6)15-23-32(25,17-37-23)39-20(3)34/h19,21-23,25,27H,15-17H2,1-14H3/t19-,21+,22+,23-,25+,27+,31-,32+,33-/m1/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 650.96 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 58651559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).