(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

C54H100O11Si2 — CID 11332116

IUPAC(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2)[C@@H](C)CCC1(O)OC[C@@H](C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C54H100O11Si2/c1-20-67(21-2,22-3)65-50(37(5)30-31-54(56)42(10)51(60-17)38(6)35-61-54)41(9)52-40(8)48(59-16)34-47(58-15)39(7)46(57-14)33-44-25-23-24-43(62-44)32-45(64-66(18,19)53(11,12)13)28-26-36(4)27-29-49(55)63-52/h23-24,26-27,29,37-48,50-52,56H,20-22,25,28,30-35H2,1-19H3/b29-27+,36-26+/t37-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,50-,51+,52-,54?/m0/s1
InChIKeyMKYPNTXNFUGZTK-LPRQBVLMSA-N
MW981.55 g/mol
LogP11.84
Rot. Bonds17

About (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (PubChem CID 11332116) has the molecular formula C54H100O11Si2 and a molecular weight of 981.55 g/mol. Its IUPAC name is (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.

Molecular Properties

Compound Name(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
PubChem CID11332116
Molecular FormulaC54H100O11Si2
Molecular Weight981.55 g/mol
Exact Mass980.68
IUPAC Name(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2)[C@@H](C)CCC1(O)OC[C@@H](C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C54H100O11Si2/c1-20-67(21-2,22-3)65-50(37(5)30-31-54(56)42(10)51(60-17)38(6)35-61-54)41(9)52-40(8)48(59-16)34-47(58-15)39(7)46(57-14)33-44-25-23-24-43(62-44)32-45(64-66(18,19)53(11,12)13)28-26-36(4)27-29-49(55)63-52/h23-24,26-27,29,37-48,50-52,56H,20-22,25,28,30-35H2,1-19H3/b29-27+,36-26+/t37-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,50-,51+,52-,54?/m0/s1
InChIKeyMKYPNTXNFUGZTK-LPRQBVLMSA-N
XLogP11.84
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.55
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The IUPAC name of (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (CID 11332116) is (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.
What is the SMILES notation for (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The canonical SMILES for (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is CC[Si](CC)(CC)O[C@H]([C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2)[C@@H](C)CCC1(O)OC[C@@H](C)[C@@H](OC)[C@H]1C.
What is the InChIKey of (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The InChIKey is MKYPNTXNFUGZTK-LPRQBVLMSA-N. The full InChI is InChI=1S/C54H100O11Si2/c1-20-67(21-2,22-3)65-50(37(5)30-31-54(56)42(10)51(60-17)38(6)35-61-54)41(9)52-40(8)48(59-16)34-47(58-15)39(7)46(57-14)33-44-25-23-24-43(62-44)32-45(64-66(18,19)53(11,12)13)28-26-36(4)27-29-49(55)63-52/h23-24,26-27,29,37-48,50-52,56H,20-22,25,28,30-35H2,1-19H3/b29-27+,36-26+/t37-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,50-,51+,52-,54?/m0/s1.
What are the key properties of (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
(1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one has a molecular weight of 981.55 g/mol, XLogP of 11.84, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11S,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,3S,4S)-6-[(3R,4R,5R)-2-hydroxy-4-methoxy-3,5-dimethyloxan-2-yl]-4-methyl-3-triethylsilyloxyhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is sourced from PubChem (CID 11332116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).