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

C37H66O8Si3 — CID 58651557

IUPAC(1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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(C)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C37H66O8Si3/c1-22-23(43-46(12,13)14)20-37-30(41-31(39)42-37)28-35(10)21-40-24(35)19-25(44-47(15,16)32(2,3)4)36(28,11)29(38)27(26(22)34(37,8)9)45-48(17,18)33(5,6)7/h23-25,27-28,30H,19-21H2,1-18H3/t23-,24+,25-,27+,28+,30-,35+,36+,37+/m0/s1
InChIKeyQSZCCEMJBJFEJP-CADJBRMESA-N
MW723.18 g/mol
LogP9.02
Rot. Bonds6

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

(1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (PubChem CID 58651557) has the molecular formula C37H66O8Si3 and a molecular weight of 723.18 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
PubChem CID58651557
Molecular FormulaC37H66O8Si3
Molecular Weight723.18 g/mol
Exact Mass722.41
IUPAC Name(1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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(C)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C37H66O8Si3/c1-22-23(43-46(12,13)14)20-37-30(41-31(39)42-37)28-35(10)21-40-24(35)19-25(44-47(15,16)32(2,3)4)36(28,11)29(38)27(26(22)34(37,8)9)45-48(17,18)33(5,6)7/h23-25,27-28,30H,19-21H2,1-18H3/t23-,24+,25-,27+,28+,30-,35+,36+,37+/m0/s1
InChIKeyQSZCCEMJBJFEJP-CADJBRMESA-N
XLogP9.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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

[(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,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11763192
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (CID 58651557) is (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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(C)[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,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The InChIKey is QSZCCEMJBJFEJP-CADJBRMESA-N. The full InChI is InChI=1S/C37H66O8Si3/c1-22-23(43-46(12,13)14)20-37-30(41-31(39)42-37)28-35(10)21-40-24(35)19-25(44-47(15,16)32(2,3)4)36(28,11)29(38)27(26(22)34(37,8)9)45-48(17,18)33(5,6)7/h23-25,27-28,30H,19-21H2,1-18H3/t23-,24+,25-,27+,28+,30-,35+,36+,37+/m0/s1.
What are the key properties of (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
(1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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 723.18 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-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 58651557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).