(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

C46H74O12Si — CID 58077660

IUPAC(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
SMILESC=C1C2C[C@@H]3O[C@H](C[C@H](O)CO)[C@H](C)[C@H]3CC(=O)CC3CC[C@@H]4O[C@@H]5[C@@H](OC(CC(=O)CC[C@H]6CC(=C)[C@H](CCC(C[C@H]1C)O2)O6)[C@@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]4O3
InChIInChI=1S/C46H74O12Si/c1-24-16-32-12-14-35-25(2)17-31(52-35)11-10-28(48)20-40-43(58-59(8,9)46(5,6)7)45-44(57-40)41(51)42-36(56-45)15-13-33(54-42)18-29(49)19-34-27(4)37(21-30(50)23-47)55-39(34)22-38(53-32)26(24)3/h24,27,30-45,47,50-51H,2-3,10-23H2,1,4-9H3/t24-,27-,30+,31+,32?,33?,34-,35+,36+,37-,38?,39+,40?,41+,42+,43+,44+,45+/m1/s1
InChIKeyQIPXHPWMZLMHIY-XLNZXYIJSA-N
MW847.17 g/mol
LogP5.92
Rot. Bonds5

About (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

(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 (PubChem CID 58077660) has the molecular formula C46H74O12Si and a molecular weight of 847.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58077660
Molecular FormulaC46H74O12Si
Molecular Weight847.17 g/mol
Exact Mass846.49
IUPAC Name(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
SMILESC=C1C2C[C@@H]3O[C@H](C[C@H](O)CO)[C@H](C)[C@H]3CC(=O)CC3CC[C@@H]4O[C@@H]5[C@@H](OC(CC(=O)CC[C@H]6CC(=C)[C@H](CCC(C[C@H]1C)O2)O6)[C@@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]4O3
InChIInChI=1S/C46H74O12Si/c1-24-16-32-12-14-35-25(2)17-31(52-35)11-10-28(48)20-40-43(58-59(8,9)46(5,6)7)45-44(57-40)41(51)42-36(56-45)15-13-33(54-42)18-29(49)19-34-27(4)37(21-30(50)23-47)55-39(34)22-38(53-32)26(24)3/h24,27,30-45,47,50-51H,2-3,10-23H2,1,4-9H3/t24-,27-,30+,31+,32?,33?,34-,35+,36+,37-,38?,39+,40?,41+,42+,43+,44+,45+/m1/s1
InChIKeyQIPXHPWMZLMHIY-XLNZXYIJSA-N
XLogP5.92
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-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-hydroxypropyl]carbamate
CID 118056796
(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,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione
CID 146199747
(1R,2S,3S,4S,5S,6S,14S,17S,19R,21R,25R,26R,27R,34R)-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-5,19,26-trimethyl-13,20-dimethylidene-24,32,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione;dodeca-2,4,6,8,10-pentayne
CID 160821441
(1R,2S,3S,4S,5S,11S,17S,19R,23S,25R,26R,27S,34S)-25-[(2S)-2,3-dihydroxypropyl]-2,5-dihydroxy-26-methoxy-19-methyl-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;(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,32R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-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 158912169
[(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
(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
CID 89282780
(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one
CID 139316013
(1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 58174708
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2C[C@@H]3O[C@H](C[C@H](O)CO)[C@H](C)[C@H]3CC(=O)CC3CC[C@@H]4O[C@@H]5[C@@H](OC(CC(=O)CC[C@H]6CC(=C)[C@H](CCC(C[C@H]1C)O2)O6)[C@@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]4O3.
What is the InChIKey of (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?
The InChIKey is QIPXHPWMZLMHIY-XLNZXYIJSA-N. The full InChI is InChI=1S/C46H74O12Si/c1-24-16-32-12-14-35-25(2)17-31(52-35)11-10-28(48)20-40-43(58-59(8,9)46(5,6)7)45-44(57-40)41(51)42-36(56-45)15-13-33(54-42)18-29(49)19-34-27(4)37(21-30(50)23-47)55-39(34)22-38(53-32)26(24)3/h24,27,30-45,47,50-51H,2-3,10-23H2,1,4-9H3/t24-,27-,30+,31+,32?,33?,34-,35+,36+,37-,38?,39+,40?,41+,42+,43+,44+,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 847.17 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58077660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).