(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione

C54H100O10Si3 — CID 11607679

IUPAC(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione
SMILESC=C1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H]2CC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3OC(C)(C)O[C@H](C/C(C)=C/[C@@H](C)[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C3=O)O2
InChIInChI=1S/C54H100O10Si3/c1-23-24-25-44-45-30-27-40(58-45)34-41(62-65(17,18)51(6,7)8)28-31-46-49(56)48(61-54(15,16)60-46)33-36(2)32-38(4)42(55)35-47(64-67(21,22)53(12,13)14)37(3)26-29-43(39(5)50(57)59-44)63-66(19,20)52(9,10)11/h26,29,32,38-48,55H,3,23-25,27-28,30-31,33-35H2,1-2,4-22H3/b29-26+,36-32+/t38-,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-/m1/s1
InChIKeyYAFMXFOUSZJCDP-CHUOBVRESA-N
MW993.64 g/mol
LogP13.55
Rot. Bonds9

About (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione

(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione (PubChem CID 11607679) has the molecular formula C54H100O10Si3 and a molecular weight of 993.64 g/mol. Its IUPAC name is (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione.

Molecular Properties

Compound Name(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione
PubChem CID11607679
Molecular FormulaC54H100O10Si3
Molecular Weight993.64 g/mol
Exact Mass992.66
IUPAC Name(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione
SMILESC=C1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H]2CC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3OC(C)(C)O[C@H](C/C(C)=C/[C@@H](C)[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C3=O)O2
InChIInChI=1S/C54H100O10Si3/c1-23-24-25-44-45-30-27-40(58-45)34-41(62-65(17,18)51(6,7)8)28-31-46-49(56)48(61-54(15,16)60-46)33-36(2)32-38(4)42(55)35-47(64-67(21,22)53(12,13)14)37(3)26-29-43(39(5)50(57)59-44)63-66(19,20)52(9,10)11/h26,29,32,38-48,55H,3,23-25,27-28,30-31,33-35H2,1-2,4-22H3/b29-26+,36-32+/t38-,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-/m1/s1
InChIKeyYAFMXFOUSZJCDP-CHUOBVRESA-N
XLogP13.55
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.64
LogP ≤ 513.55
H-Bond Donors ≤ 51
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,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione with MolForge

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Related Compounds

CID 11468364
CID 11468364
methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate
CID 14061668
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830910
methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
CID 134854535
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 134918781
(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
CID 134941946
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 134969612
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13R,14S,15S,16Z)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10953175
(2E)-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-9-hydroxy-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023941

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione?
The IUPAC name of (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione (CID 11607679) is (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione.
What is the SMILES notation for (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione?
The canonical SMILES for (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione is C=C1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H]2CC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3OC(C)(C)O[C@H](C/C(C)=C/[C@@H](C)[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C3=O)O2.
What is the InChIKey of (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione?
The InChIKey is YAFMXFOUSZJCDP-CHUOBVRESA-N. The full InChI is InChI=1S/C54H100O10Si3/c1-23-24-25-44-45-30-27-40(58-45)34-41(62-65(17,18)51(6,7)8)28-31-46-49(56)48(61-54(15,16)60-46)33-36(2)32-38(4)42(55)35-47(64-67(21,22)53(12,13)14)37(3)26-29-43(39(5)50(57)59-44)63-66(19,20)52(9,10)11/h26,29,32,38-48,55H,3,23-25,27-28,30-31,33-35H2,1-2,4-22H3/b29-26+,36-32+/t38-,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-/m1/s1.
What are the key properties of (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione?
(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione has a molecular weight of 993.64 g/mol, XLogP of 13.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione is sourced from PubChem (CID 11607679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).