ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C30H45NO7Si — CID 11103683

IUPACethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)C[C@@H](O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO7Si/c1-8-36-27(34)20-22(32)19-26(33)25(31-28(35)38-29(2,3)4)21-37-39(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26,32-33H,8,19-21H2,1-7H3,(H,31,35)/t22-,25-,26-/m0/s1
InChIKeyDZGLPYLNHVRONW-HRNNMHKYSA-N
MW559.78 g/mol
LogP3.52
Rot. Bonds12

About ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 11103683) has the molecular formula C30H45NO7Si and a molecular weight of 559.78 g/mol. Its IUPAC name is ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID11103683
Molecular FormulaC30H45NO7Si
Molecular Weight559.78 g/mol
Exact Mass559.30
IUPAC Nameethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)C[C@@H](O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO7Si/c1-8-36-27(34)20-22(32)19-26(33)25(31-28(35)38-29(2,3)4)21-37-39(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26,32-33H,8,19-21H2,1-7H3,(H,31,35)/t22-,25-,26-/m0/s1
InChIKeyDZGLPYLNHVRONW-HRNNMHKYSA-N
XLogP3.52
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate 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 ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 11103683) is ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCOC(=O)C[C@@H](O)C[C@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is DZGLPYLNHVRONW-HRNNMHKYSA-N. The full InChI is InChI=1S/C30H45NO7Si/c1-8-36-27(34)20-22(32)19-26(33)25(31-28(35)38-29(2,3)4)21-37-39(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26,32-33H,8,19-21H2,1-7H3,(H,31,35)/t22-,25-,26-/m0/s1.
What are the key properties of ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 559.78 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 11103683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).