(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione

C36H64O9Si3 — CID 58651555

IUPAC(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
SMILESCC1=C2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C36H64O9Si3/c1-21-22(43-46(11,12)13)19-36-29(41-30(38)42-36)27-34(10,23(18-24-35(27,39)20-40-24)44-47(14,15)31(2,3)4)28(37)26(25(21)33(36,8)9)45-48(16,17)32(5,6)7/h22-24,26-27,29,39H,18-20H2,1-17H3/t22-,23-,24+,26+,27-,29-,34+,35-,36+/m0/s1
InChIKeyOAATZWMFSFGOGE-ALGNDFIQSA-N
MW725.16 g/mol
LogP7.75
Rot. Bonds6

About (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione

(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (PubChem CID 58651555) has the molecular formula C36H64O9Si3 and a molecular weight of 725.16 g/mol. Its IUPAC name is (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione.

Molecular Properties

Compound Name(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
PubChem CID58651555
Molecular FormulaC36H64O9Si3
Molecular Weight725.16 g/mol
Exact Mass724.39
IUPAC Name(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
SMILESCC1=C2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C36H64O9Si3/c1-21-22(43-46(11,12)13)19-36-29(41-30(38)42-36)27-34(10,23(18-24-35(27,39)20-40-24)44-47(14,15)31(2,3)4)28(37)26(25(21)33(36,8)9)45-48(16,17)32(5,6)7/h22-24,26-27,29,39H,18-20H2,1-17H3/t22-,23-,24+,26+,27-,29-,34+,35-,36+/m0/s1
InChIKeyOAATZWMFSFGOGE-ALGNDFIQSA-N
XLogP7.75
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 57.75
H-Bond Donors ≤ 51
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)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione with MolForge

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Related Compounds

10-Deacetyl-2-debenzoylbaccatin III
CID 443489
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[(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,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,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
CID 56935273
(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
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CID 15297410

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The IUPAC name of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (CID 58651555) is (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione.
What is the SMILES notation for (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The canonical SMILES for (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione is CC1=C2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C.
What is the InChIKey of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The InChIKey is OAATZWMFSFGOGE-ALGNDFIQSA-N. The full InChI is InChI=1S/C36H64O9Si3/c1-21-22(43-46(11,12)13)19-36-29(41-30(38)42-36)27-34(10,23(18-24-35(27,39)20-40-24)44-47(14,15)31(2,3)4)28(37)26(25(21)33(36,8)9)45-48(16,17)32(5,6)7/h22-24,26-27,29,39H,18-20H2,1-17H3/t22-,23-,24+,26+,27-,29-,34+,35-,36+/m0/s1.
What are the key properties of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione has a molecular weight of 725.16 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 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)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione is sourced from PubChem (CID 58651555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).