(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione

C36H61IN2O6Si — CID 11468390

IUPAC(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione
SMILESCC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(I)c2)C(=O)O1
InChIInChI=1S/C36H61IN2O6Si/c1-21(2)33-19-31(40)26(10)15-25(9)16-27(11)35(42)38-20-34(41)39(12)30(36(43)44-33)18-28-13-14-32(29(37)17-28)45-46(22(3)4,23(5)6)24(7)8/h13-14,17,21-27,30-31,33,40H,15-16,18-20H2,1-12H3,(H,38,42)/t25-,26+,27-,30+,31-,33-/m0/s1
InChIKeyLRHZFQQZECONTD-JLHOXGBRSA-N
MW772.88 g/mol
LogP7.35
Rot. Bonds8

About (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione

(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione (PubChem CID 11468390) has the molecular formula C36H61IN2O6Si and a molecular weight of 772.88 g/mol. Its IUPAC name is (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione.

Molecular Properties

Compound Name(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione
PubChem CID11468390
Molecular FormulaC36H61IN2O6Si
Molecular Weight772.88 g/mol
Exact Mass772.33
IUPAC Name(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione
SMILESCC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(I)c2)C(=O)O1
InChIInChI=1S/C36H61IN2O6Si/c1-21(2)33-19-31(40)26(10)15-25(9)16-27(11)35(42)38-20-34(41)39(12)30(36(43)44-33)18-28-13-14-32(29(37)17-28)45-46(22(3)4,23(5)6)24(7)8/h13-14,17,21-27,30-31,33,40H,15-16,18-20H2,1-12H3,(H,38,42)/t25-,26+,27-,30+,31-,33-/m0/s1
InChIKeyLRHZFQQZECONTD-JLHOXGBRSA-N
XLogP7.35
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione?
The IUPAC name of (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione (CID 11468390) is (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione.
What is the SMILES notation for (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione?
The canonical SMILES for (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione is CC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(I)c2)C(=O)O1.
What is the InChIKey of (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione?
The InChIKey is LRHZFQQZECONTD-JLHOXGBRSA-N. The full InChI is InChI=1S/C36H61IN2O6Si/c1-21(2)33-19-31(40)26(10)15-25(9)16-27(11)35(42)38-20-34(41)39(12)30(36(43)44-33)18-28-13-14-32(29(37)17-28)45-46(22(3)4,23(5)6)24(7)8/h13-14,17,21-27,30-31,33,40H,15-16,18-20H2,1-12H3,(H,38,42)/t25-,26+,27-,30+,31-,33-/m0/s1.
What are the key properties of (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione?
(3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione has a molecular weight of 772.88 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[[3-iodo-4-tri(propan-2-yl)silyloxyphenyl]methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione is sourced from PubChem (CID 11468390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).