(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol

C29H55NO5Si — CID 174039793

IUPAC(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
SMILESCCC(C[C@H](OC)[C@@H](N)CCC(O)C(C)[C@H](O)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H55NO5Si/c1-10-24(35-36(8,9)29(4,5)6)18-27(33-7)25(30)16-17-26(31)22(3)28(32)21(2)19-34-20-23-14-12-11-13-15-23/h11-15,21-22,24-28,31-32H,10,16-20,30H2,1-9H3/t21-,22?,24?,25+,26?,27+,28-/m1/s1
InChIKeyBPQTWVUMSYFFBM-WOWGTZKDSA-N
MW525.85 g/mol
LogP5.51
Rot. Bonds17

About (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol

(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol (PubChem CID 174039793) has the molecular formula C29H55NO5Si and a molecular weight of 525.85 g/mol. Its IUPAC name is (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
PubChem CID174039793
Molecular FormulaC29H55NO5Si
Molecular Weight525.85 g/mol
Exact Mass525.38
IUPAC Name(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
SMILESCCC(C[C@H](OC)[C@@H](N)CCC(O)C(C)[C@H](O)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H55NO5Si/c1-10-24(35-36(8,9)29(4,5)6)18-27(33-7)25(30)16-17-26(31)22(3)28(32)21(2)19-34-20-23-14-12-11-13-15-23/h11-15,21-22,24-28,31-32H,10,16-20,30H2,1-9H3/t21-,22?,24?,25+,26?,27+,28-/m1/s1
InChIKeyBPQTWVUMSYFFBM-WOWGTZKDSA-N
XLogP5.51
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.85
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
CID 10917292
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol?
The IUPAC name of (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol (CID 174039793) is (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol.
What is the SMILES notation for (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol?
The canonical SMILES for (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol is CCC(C[C@H](OC)[C@@H](N)CCC(O)C(C)[C@H](O)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol?
The InChIKey is BPQTWVUMSYFFBM-WOWGTZKDSA-N. The full InChI is InChI=1S/C29H55NO5Si/c1-10-24(35-36(8,9)29(4,5)6)18-27(33-7)25(30)16-17-26(31)22(3)28(32)21(2)19-34-20-23-14-12-11-13-15-23/h11-15,21-22,24-28,31-32H,10,16-20,30H2,1-9H3/t21-,22?,24?,25+,26?,27+,28-/m1/s1.
What are the key properties of (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol?
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol has a molecular weight of 525.85 g/mol, XLogP of 5.51, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol is sourced from PubChem (CID 174039793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).