(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione

C60H106O10Si3 — CID 158379173

IUPAC(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
SMILESC=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@H]5C(C[C@H]6OC(CC[C@@H]1O2)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CC)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H106O10Si3/c1-22-37(2)31-51-41(6)47-35-43(62)34-46-27-30-49-54(65-46)56(69-72(18,19)59(10,11)12)57(70-73(20,21)60(13,14)15)55(67-49)50(68-71(16,17)58(7,8)9)28-24-42(61)23-25-44-33-39(4)48(63-44)29-26-45-32-38(3)40(5)52(64-45)36-53(47)66-51/h24,28,37-38,41,44-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37-,38-,41-,44?,45?,46?,47-,48+,49+,50+,51-,52-,53?,54+,55+,56+,57-/m1/s1
InChIKeyZXGQSMRXWQWPCF-WPXJGNTJSA-N
MW1071.76 g/mol
LogP14.43
Rot. Bonds9

About (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione

(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione (PubChem CID 158379173) has the molecular formula C60H106O10Si3 and a molecular weight of 1071.76 g/mol. Its IUPAC name is (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione.

Molecular Properties

Compound Name(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
PubChem CID158379173
Molecular FormulaC60H106O10Si3
Molecular Weight1071.76 g/mol
Exact Mass1070.71
IUPAC Name(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
SMILESC=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@H]5C(C[C@H]6OC(CC[C@@H]1O2)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CC)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C60H106O10Si3/c1-22-37(2)31-51-41(6)47-35-43(62)34-46-27-30-49-54(65-46)56(69-72(18,19)59(10,11)12)57(70-73(20,21)60(13,14)15)55(67-49)50(68-71(16,17)58(7,8)9)28-24-42(61)23-25-44-33-39(4)48(63-44)29-26-45-32-38(3)40(5)52(64-45)36-53(47)66-51/h24,28,37-38,41,44-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37-,38-,41-,44?,45?,46?,47-,48+,49+,50+,51-,52-,53?,54+,55+,56+,57-/m1/s1
InChIKeyZXGQSMRXWQWPCF-WPXJGNTJSA-N
XLogP14.43
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.76
LogP ≤ 514.43
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 (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione with MolForge

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Related Compounds

(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 58077692
(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 158497965
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 58077733
(3S,6R,7S,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 91869951
(1R,2S,3S,4R,5S,11S,14S,19R,23S,25R,26R,27R,34S)-5-[tert-butyl(dimethyl)silyl]oxy-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione
CID 58077660
(1R,3S,5R,6R,7S,11R,14S,15S,16S,17R,18S,19S,20E,22R,25S,28S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 171370931
(1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 158337577
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281
(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
CID 158744455
(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one
CID 122545130
(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione
CID 91124616
(1S,2S,4R,5S,6R,9E,14S,19R,21R,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-ene-8,29-dione
CID 122545151

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The IUPAC name of (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione (CID 158379173) is (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione.
What is the SMILES notation for (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The canonical SMILES for (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione is C=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@H]5C(C[C@H]6OC(CC[C@@H]1O2)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CC)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
The InChIKey is ZXGQSMRXWQWPCF-WPXJGNTJSA-N. The full InChI is InChI=1S/C60H106O10Si3/c1-22-37(2)31-51-41(6)47-35-43(62)34-46-27-30-49-54(65-46)56(69-72(18,19)59(10,11)12)57(70-73(20,21)60(13,14)15)55(67-49)50(68-71(16,17)58(7,8)9)28-24-42(61)23-25-44-33-39(4)48(63-44)29-26-45-32-38(3)40(5)52(64-45)36-53(47)66-51/h24,28,37-38,41,44-57H,4-5,22-23,25-27,29-36H2,1-3,6-21H3/b28-24+/t37-,38-,41-,44?,45?,46?,47-,48+,49+,50+,51-,52-,53?,54+,55+,56+,57-/m1/s1.
What are the key properties of (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione?
(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione has a molecular weight of 1071.76 g/mol, XLogP of 14.43, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione is sourced from PubChem (CID 158379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).