[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

About [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 90670077) has the molecular formula C68H105NO16Si and a molecular weight of 1220.66 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID	90670077
Molecular Formula	C68H105NO16Si
Molecular Weight	1220.66 g/mol
Exact Mass	1219.72
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES	CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)O[C@@H](C(=O)C[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChI	InChI=1S/C68H105NO16Si/c1-12-15-18-21-24-33-40-79-86(80-41-34-25-22-19-16-13-2,81-42-35-26-23-20-17-14-3)85-58(56(49-36-29-27-30-37-49)69-63(76)84-64(6,7)8)52(71)43-51-45-68(77)61(82-62(75)50-38-31-28-32-39-50)59-66(11,60(74)57(73)55(47(51)4)65(68,9)10)53(72)44-54-67(59,46-78-54)83-48(5)70/h27-32,36-39,51,53-54,56-59,61,72-73,77H,12-26,33-35,40-46H2,1-11H3,(H,69,76)/t51-,53-,54+,56-,57+,58-,59-,61-,66+,67-,68+/m0/s1
InChIKey	RZIINTYYMQPVPG-LDRJXNBKSA-N
XLogP	12.51
TPSA	231.91 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	35
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.66
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 90670077) is [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)O[C@@H](C(=O)C[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is RZIINTYYMQPVPG-LDRJXNBKSA-N. The full InChI is InChI=1S/C68H105NO16Si/c1-12-15-18-21-24-33-40-79-86(80-41-34-25-22-19-16-13-2,81-42-35-26-23-20-17-14-3)85-58(56(49-36-29-27-30-37-49)69-63(76)84-64(6,7)8)52(71)43-51-45-68(77)61(82-62(75)50-38-31-28-32-39-50)59-66(11,60(74)57(73)55(47(51)4)65(68,9)10)53(72)44-54-67(59,46-78-54)83-48(5)70/h27-32,36-39,51,53-54,56-59,61,72-73,77H,12-26,33-35,40-46H2,1-11H3,(H,69,76)/t51-,53-,54+,56-,57+,58-,59-,61-,66+,67-,68+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenyl-3-trioctoxysilyloxybutyl]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 90670077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).