[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate

C59H115IO8Si4Sn — CID 11309399

IUPAC[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
SMILESC=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/I)O[Si](CC)(CC)CC)[Sn](C)(C)C
InChIInChI=1S/C56H106IO8Si4.3CH3.Sn/c1-26-33-41(5)36-49-48(61-49)35-32-30-31-34-42(6)52(59)60-45(9)37-43(7)50(63-66(20,21)53(10,11)12)51(64-67(22,23)54(13,14)15)47(58)38-46(62-69(27-2,28-3)29-4)39-56(19,44(8)40-57)65-68(24,25)55(16,17)18;;;;/h32,34-35,40-41,43,45-46,48-51H,1,27-31,33,36-39H2,2-25H3;3*1H3;/b35-32+,42-34+,44-40+;;;;/t41-,43-,45+,46-,48+,49+,50+,51+,56-;;;;/m1..../s1
InChIKeyPZDPTZSVPBXOQA-SABKJHFCSA-N
MW1310.52 g/mol
LogP18.48
Rot. Bonds32

About [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate

[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate (PubChem CID 11309399) has the molecular formula C59H115IO8Si4Sn and a molecular weight of 1310.52 g/mol. Its IUPAC name is [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate.

Molecular Properties

Compound Name[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
PubChem CID11309399
Molecular FormulaC59H115IO8Si4Sn
Molecular Weight1310.52 g/mol
Exact Mass1310.57
IUPAC Name[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
SMILESC=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/I)O[Si](CC)(CC)CC)[Sn](C)(C)C
InChIInChI=1S/C56H106IO8Si4.3CH3.Sn/c1-26-33-41(5)36-49-48(61-49)35-32-30-31-34-42(6)52(59)60-45(9)37-43(7)50(63-66(20,21)53(10,11)12)51(64-67(22,23)54(13,14)15)47(58)38-46(62-69(27-2,28-3)29-4)39-56(19,44(8)40-57)65-68(24,25)55(16,17)18;;;;/h32,34-35,40-41,43,45-46,48-51H,1,27-31,33,36-39H2,2-25H3;3*1H3;/b35-32+,42-34+,44-40+;;;;/t41-,43-,45+,46-,48+,49+,50+,51+,56-;;;;/m1..../s1
InChIKeyPZDPTZSVPBXOQA-SABKJHFCSA-N
XLogP18.48
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.52
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11159215
[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11216859
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
CID 134948856
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3Z)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 134981891
(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
CID 135062117
(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione
CID 135066739
[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
CID 135072374
[(2R,4R,5S,6S,7R,9R,11R,12S,14S,15S,18E,20E,22R,23R,24Z)-2-[tert-butyl(dimethyl)silyl]oxy-1,14-dimethoxy-5,7,9,19,23-pentamethyl-8,10-dioxo-25-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,11,15,22-pentakis(triethylsilyloxy)hexacosa-18,20,24-trien-12-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 135074535

Frequently Asked Questions

What is the IUPAC name of [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The IUPAC name of [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate (CID 11309399) is [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate.
What is the SMILES notation for [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The canonical SMILES for [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate is C=C(C[C@@H](C)C[C@@H]1O[C@H]1/C=C/CC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/I)O[Si](CC)(CC)CC)[Sn](C)(C)C.
What is the InChIKey of [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
The InChIKey is PZDPTZSVPBXOQA-SABKJHFCSA-N. The full InChI is InChI=1S/C56H106IO8Si4.3CH3.Sn/c1-26-33-41(5)36-49-48(61-49)35-32-30-31-34-42(6)52(59)60-45(9)37-43(7)50(63-66(20,21)53(10,11)12)51(64-67(22,23)54(13,14)15)47(58)38-46(62-69(27-2,28-3)29-4)39-56(19,44(8)40-57)65-68(24,25)55(16,17)18;;;;/h32,34-35,40-41,43,45-46,48-51H,1,27-31,33,36-39H2,2-25H3;3*1H3;/b35-32+,42-34+,44-40+;;;;/t41-,43-,45+,46-,48+,49+,50+,51+,56-;;;;/m1..../s1.
What are the key properties of [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate?
[(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate has a molecular weight of 1310.52 g/mol, XLogP of 18.48, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,4R,5S,6R,9S,11R)-5,6,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-iodo-4,11,12-trimethyl-7-oxo-9-triethylsilyloxytridec-12-en-2-yl] (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate is sourced from PubChem (CID 11309399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).