CID 54562405

C40H59O9Si2 — CID 54562405

IUPAC—
SMILESC=CC1OC2C3=C(C)C(O[Si](CC)(CC)CC)CC(O[Si](C)C)(C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC[C@@]4(C)C2O1)C3(C)C
InChIInChI=1S/C40H59O9Si2/c1-12-30-44-32-31-25(5)28(48-51(13-2,14-3)15-4)23-40(37(31,7)8,49-50(10)11)35(46-36(42)27-19-17-16-18-20-27)33-38(9,34(32)45-30)22-21-29-39(33,24-43-29)47-26(6)41/h12,16-20,28-30,32-35H,1,13-15,21-24H2,2-11H3/t28?,29?,30?,32?,33?,34?,35?,38-,39?,40?/m1/s1
InChIKeySMTFWSLYTBTAOZ-OBWPQWMZSA-N
MW740.07 g/mol
LogP7.78
Rot. Bonds11

About CID 54562405

CID 54562405 (PubChem CID 54562405) has the molecular formula C40H59O9Si2 and a molecular weight of 740.07 g/mol.

Molecular Properties

Compound NameCID 54562405
PubChem CID54562405
Molecular FormulaC40H59O9Si2
Molecular Weight740.07 g/mol
Exact Mass739.37
IUPAC Name—
SMILESC=CC1OC2C3=C(C)C(O[Si](CC)(CC)CC)CC(O[Si](C)C)(C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC[C@@]4(C)C2O1)C3(C)C
InChIInChI=1S/C40H59O9Si2/c1-12-30-44-32-31-25(5)28(48-51(13-2,14-3)15-4)23-40(37(31,7)8,49-50(10)11)35(46-36(42)27-19-17-16-18-20-27)33-38(9,34(32)45-30)22-21-29-39(33,24-43-29)47-26(6)41/h12,16-20,28-30,32-35H,1,13-15,21-24H2,2-11H3/t28?,29?,30?,32?,33?,34?,35?,38-,39?,40?/m1/s1
InChIKeySMTFWSLYTBTAOZ-OBWPQWMZSA-N
XLogP7.78
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.07
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 59050476
CID 59050476
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 160607477
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 159844451
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoyl]oxy-4-[(3-methoxyazetidin-1-yl)methyl]-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 159264079
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-(cyclopropanecarbonyloxy)-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 59050489
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 161319991
[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
CID 89222569
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-(azetidin-1-ylmethyl)-16-hydroxy-18-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)propanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-(azetidin-1-ylmethyl)-16-hydroxy-7,19,20,20-tetramethyl-18-[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)-2-tri(propan-2-yl)silyloxypropanoyl]oxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-18-[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-oxazol-5-yl)-2-tri(propan-2-yl)silyloxypropanoyl]oxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 159190726
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10417641
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19-dimethyl-20-methylidene-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
CID 89089553
[(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate
CID 91069450

Frequently Asked Questions

What is the IUPAC name of CID 54562405?
The IUPAC name of CID 54562405 (CID 54562405) is not available.
What is the SMILES notation for CID 54562405?
The canonical SMILES for CID 54562405 is C=CC1OC2C3=C(C)C(O[Si](CC)(CC)CC)CC(O[Si](C)C)(C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC[C@@]4(C)C2O1)C3(C)C.
What is the InChIKey of CID 54562405?
The InChIKey is SMTFWSLYTBTAOZ-OBWPQWMZSA-N. The full InChI is InChI=1S/C40H59O9Si2/c1-12-30-44-32-31-25(5)28(48-51(13-2,14-3)15-4)23-40(37(31,7)8,49-50(10)11)35(46-36(42)27-19-17-16-18-20-27)33-38(9,34(32)45-30)22-21-29-39(33,24-43-29)47-26(6)41/h12,16-20,28-30,32-35H,1,13-15,21-24H2,2-11H3/t28?,29?,30?,32?,33?,34?,35?,38-,39?,40?/m1/s1.
What are the key properties of CID 54562405?
CID 54562405 has a molecular weight of 740.07 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54562405 is sourced from PubChem (CID 54562405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).