[(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

C38H66O10Si3 — CID 15297411

IUPAC[(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
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C38H66O10Si3/c1-15-50(16-2,17-3)47-27-21-28-37(23-42-28,44-25(8)39)31-33-38(45-34(41)43-33)22-26(46-49(12,13)14)24(7)29(35(38,9)10)30(32(40)36(27,31)11)48-51(18-4,19-5)20-6/h26-28,30-31,33H,15-23H2,1-14H3/t26-,27-,28+,30+,31-,33-,36+,37-,38+/m0/s1
InChIKeyZTDLEMPTDDTJIO-AHQDNHDTSA-N
MW767.19 g/mol
LogP8.32
Rot. Bonds13

About [(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

[(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 (PubChem CID 15297411) has the molecular formula C38H66O10Si3 and a molecular weight of 767.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15297411
Molecular FormulaC38H66O10Si3
Molecular Weight767.19 g/mol
Exact Mass766.40
IUPAC Name[(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
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C38H66O10Si3/c1-15-50(16-2,17-3)47-27-21-28-37(23-42-28,44-25(8)39)31-33-38(45-34(41)43-33)22-26(46-49(12,13)14)24(7)29(35(38,9)10)30(32(40)36(27,31)11)48-51(18-4,19-5)20-6/h26-28,30-31,33H,15-23H2,1-14H3/t26-,27-,28+,30+,31-,33-,36+,37-,38+/m0/s1
InChIKeyZTDLEMPTDDTJIO-AHQDNHDTSA-N
XLogP8.32
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.19
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-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 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,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 11814532
[(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,8S,10S,11S,13R,16S)-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 164672320
[(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
Lycqedxvuzyydr-jgyabycjsa-
CID 15836047
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
Methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
CID 22952250

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C.
What is the InChIKey of [(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?
The InChIKey is ZTDLEMPTDDTJIO-AHQDNHDTSA-N. The full InChI is InChI=1S/C38H66O10Si3/c1-15-50(16-2,17-3)47-27-21-28-37(23-42-28,44-25(8)39)31-33-38(45-34(41)43-33)22-26(46-49(12,13)14)24(7)29(35(38,9)10)30(32(40)36(27,31)11)48-51(18-4,19-5)20-6/h26-28,30-31,33H,15-23H2,1-14H3/t26-,27-,28+,30+,31-,33-,36+,37-,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 767.19 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15297411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).