CID 59872745

C33H50NO12Si — CID 59872745

IUPAC—
SMILESCOCC(=O)OC1C(=O)[C@]2(C)C(O[Si])CC3OCC3(OC(C)=O)C2C(C)C2(O)CC(OC(=O)C(OC)C(C)N(C)C)C(C)=C1C2(C)C
InChIInChI=1S/C33H50NO12Si/c1-16-20(43-29(38)25(41-11)18(3)34(8)9)13-33(39)17(2)27-31(7,21(46-47)12-22-32(27,15-42-22)45-19(4)35)28(37)26(24(16)30(33,5)6)44-23(36)14-40-10/h17-18,20-22,25-27,39H,12-15H2,1-11H3/t17?,18?,20?,21?,22?,25?,26?,27?,31-,32?,33?/m1/s1
InChIKeyFUVCMVUZMIOSSI-OXPHQKDSSA-N
MW680.84 g/mol
LogP1.31
Rot. Bonds10

About CID 59872745

CID 59872745 (PubChem CID 59872745) has the molecular formula C33H50NO12Si and a molecular weight of 680.84 g/mol.

Molecular Properties

Compound NameCID 59872745
PubChem CID59872745
Molecular FormulaC33H50NO12Si
Molecular Weight680.84 g/mol
Exact Mass680.31
IUPAC Name—
SMILESCOCC(=O)OC1C(=O)[C@]2(C)C(O[Si])CC3OCC3(OC(C)=O)C2C(C)C2(O)CC(OC(=O)C(OC)C(C)N(C)C)C(C)=C1C2(C)C
InChIInChI=1S/C33H50NO12Si/c1-16-20(43-29(38)25(41-11)18(3)34(8)9)13-33(39)17(2)27-31(7,21(46-47)12-22-32(27,15-42-22)45-19(4)35)28(37)26(24(16)30(33,5)6)44-23(36)14-40-10/h17-18,20-22,25-27,39H,12-15H2,1-11H3/t17?,18?,20?,21?,22?,25?,26?,27?,31-,32?,33?/m1/s1
InChIKeyFUVCMVUZMIOSSI-OXPHQKDSSA-N
XLogP1.31
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate
CID 59955474
[(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium
CID 161264639
[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 54365276
[(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate
CID 59117730
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
CID 46183147
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10011046
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58810772
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 86345565
[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-fluorobenzoate
CID 46182902
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2-phosphonooxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11722205
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159853180

Frequently Asked Questions

What is the IUPAC name of CID 59872745?
The IUPAC name of CID 59872745 (CID 59872745) is not available.
What is the SMILES notation for CID 59872745?
The canonical SMILES for CID 59872745 is COCC(=O)OC1C(=O)[C@]2(C)C(O[Si])CC3OCC3(OC(C)=O)C2C(C)C2(O)CC(OC(=O)C(OC)C(C)N(C)C)C(C)=C1C2(C)C.
What is the InChIKey of CID 59872745?
The InChIKey is FUVCMVUZMIOSSI-OXPHQKDSSA-N. The full InChI is InChI=1S/C33H50NO12Si/c1-16-20(43-29(38)25(41-11)18(3)34(8)9)13-33(39)17(2)27-31(7,21(46-47)12-22-32(27,15-42-22)45-19(4)35)28(37)26(24(16)30(33,5)6)44-23(36)14-40-10/h17-18,20-22,25-27,39H,12-15H2,1-11H3/t17?,18?,20?,21?,22?,25?,26?,27?,31-,32?,33?/m1/s1.
What are the key properties of CID 59872745?
CID 59872745 has a molecular weight of 680.84 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59872745 is sourced from PubChem (CID 59872745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).