tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C62H85NO8SSi — CID 123697930

IUPACtert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
SMILESCCCCCCCC1(CCCCCCC=C[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C62H85NO8SSi/c1-10-11-12-16-31-42-60(67-46-47-68-60)43-32-17-14-13-15-30-41-53(55(64)63-54(48(2)3)62(71-57(63)72,49-33-22-18-23-34-49)50-35-24-19-25-36-50)61(66,56(65)70-58(4,5)6)44-45-69-73(59(7,8)9,51-37-26-20-27-38-51)52-39-28-21-29-40-52/h18-30,33-41,48,53-54,66H,10-17,31-32,42-47H2,1-9H3/t53-,54+,61+/m1/s1
InChIKeyWBVRTUUIPXFRGI-KIWYJNQGSA-N
MW1032.51 g/mol
LogP12.75
Rot. Bonds26

About tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 123697930) has the molecular formula C62H85NO8SSi and a molecular weight of 1032.51 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
PubChem CID123697930
Molecular FormulaC62H85NO8SSi
Molecular Weight1032.51 g/mol
Exact Mass1031.58
IUPAC Nametert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
SMILESCCCCCCCC1(CCCCCCC=C[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C62H85NO8SSi/c1-10-11-12-16-31-42-60(67-46-47-68-60)43-32-17-14-13-15-30-41-53(55(64)63-54(48(2)3)62(71-57(63)72,49-33-22-18-23-34-49)50-35-24-19-25-36-50)61(66,56(65)70-58(4,5)6)44-45-69-73(59(7,8)9,51-37-26-20-27-38-51)52-39-28-21-29-40-52/h18-30,33-41,48,53-54,66H,10-17,31-32,42-47H2,1-9H3/t53-,54+,61+/m1/s1
InChIKeyWBVRTUUIPXFRGI-KIWYJNQGSA-N
XLogP12.75
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.51
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 123697930) is tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CCCCCCCC1(CCCCCCC=C[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The InChIKey is WBVRTUUIPXFRGI-KIWYJNQGSA-N. The full InChI is InChI=1S/C62H85NO8SSi/c1-10-11-12-16-31-42-60(67-46-47-68-60)43-32-17-14-13-15-30-41-53(55(64)63-54(48(2)3)62(71-57(63)72,49-33-22-18-23-34-49)50-35-24-19-25-36-50)61(66,56(65)70-58(4,5)6)44-45-69-73(59(7,8)9,51-37-26-20-27-38-51)52-39-28-21-29-40-52/h18-30,33-41,48,53-54,66H,10-17,31-32,42-47H2,1-9H3/t53-,54+,61+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 1032.51 g/mol, XLogP of 12.75, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 123697930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).