(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione

C31H53N3O6Si — CID 102089672

IUPAC(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione
SMILESCOc1ccc(CO[C@@H]([C@H](C[C@@H](C)CC(C)=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)CN=[N+]=[N-])cc1
InChIInChI=1S/C31H53N3O6Si/c1-21(16-24(4)35)17-29(40-41(9,10)31(5,6)7)30(39-20-25-11-13-26(38-8)14-12-25)28(37)18-27(36)23(3)15-22(2)19-33-34-32/h11-14,21-23,28-30,37H,15-20H2,1-10H3/t21-,22-,23+,28-,29-,30+/m0/s1
InChIKeyQLFBENFEHZDCPB-WCFJWIPDSA-N
MW591.87 g/mol
LogP7.27
Rot. Bonds19

About (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione

(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione (PubChem CID 102089672) has the molecular formula C31H53N3O6Si and a molecular weight of 591.87 g/mol. Its IUPAC name is (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione.

Molecular Properties

Compound Name(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione
PubChem CID102089672
Molecular FormulaC31H53N3O6Si
Molecular Weight591.87 g/mol
Exact Mass591.37
IUPAC Name(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione
SMILESCOc1ccc(CO[C@@H]([C@H](C[C@@H](C)CC(C)=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)CN=[N+]=[N-])cc1
InChIInChI=1S/C31H53N3O6Si/c1-21(16-24(4)35)17-29(40-41(9,10)31(5,6)7)30(39-20-25-11-13-26(38-8)14-12-25)28(37)18-27(36)23(3)15-22(2)19-33-34-32/h11-14,21-23,28-30,37H,15-20H2,1-10H3/t21-,22-,23+,28-,29-,30+/m0/s1
InChIKeyQLFBENFEHZDCPB-WCFJWIPDSA-N
XLogP7.27
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.87
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione?
The IUPAC name of (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione (CID 102089672) is (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione.
What is the SMILES notation for (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione?
The canonical SMILES for (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione is COc1ccc(CO[C@@H]([C@H](C[C@@H](C)CC(C)=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)CN=[N+]=[N-])cc1.
What is the InChIKey of (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione?
The InChIKey is QLFBENFEHZDCPB-WCFJWIPDSA-N. The full InChI is InChI=1S/C31H53N3O6Si/c1-21(16-24(4)35)17-29(40-41(9,10)31(5,6)7)30(39-20-25-11-13-26(38-8)14-12-25)28(37)18-27(36)23(3)15-22(2)19-33-34-32/h11-14,21-23,28-30,37H,15-20H2,1-10H3/t21-,22-,23+,28-,29-,30+/m0/s1.
What are the key properties of (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione?
(4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione has a molecular weight of 591.87 g/mol, XLogP of 7.27, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,8S,11R,13S)-14-azido-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,11,13-trimethyltetradecane-2,10-dione is sourced from PubChem (CID 102089672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).