CID 90753387

C54H79BClO17S — CID 90753387

IUPAC—
SMILES[3H][B]SO[C@H](CC(=O)O[C@@H](C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1)C(C)(C)COC(=O)CCl)CC(=O)O[C@H](C[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](O)(C(C)(C)C=CC=O)O1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C54H79BClO17S/c1-11-45(58)70-50-38(25-46(59)64-10)24-40(72-54(50,63)52(8,9)21-15-22-57)26-43(36(5)65-32-37-16-13-12-14-17-37)68-47(60)28-41(73-74-55)29-48(61)69-44(51(6,7)33-66-49(62)31-56)27-39-20-23-67-53(71-39)30-35(4)18-19-42(53)34(2)3/h12-17,21-22,25,34-36,39-44,50,55,63H,11,18-20,23-24,26-33H2,1-10H3/t35-,36+,39+,40+,41+,42+,43-,44+,50+,53?,54-/m1/s1/i55T
InChIKeyQXQYLLJFQQHESF-BTDMNIMKSA-N
MW1080.55 g/mol
LogP7.91
Rot. Bonds28

About CID 90753387

CID 90753387 (PubChem CID 90753387) has the molecular formula C54H79BClO17S and a molecular weight of 1080.55 g/mol.

Molecular Properties

Compound NameCID 90753387
PubChem CID90753387
Molecular FormulaC54H79BClO17S
Molecular Weight1080.55 g/mol
Exact Mass1079.49
IUPAC Name—
SMILES[3H][B]SO[C@H](CC(=O)O[C@@H](C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1)C(C)(C)COC(=O)CCl)CC(=O)O[C@H](C[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](O)(C(C)(C)C=CC=O)O1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C54H79BClO17S/c1-11-45(58)70-50-38(25-46(59)64-10)24-40(72-54(50,63)52(8,9)21-15-22-57)26-43(36(5)65-32-37-16-13-12-14-17-37)68-47(60)28-41(73-74-55)29-48(61)69-44(51(6,7)33-66-49(62)31-56)27-39-20-23-67-53(71-39)30-35(4)18-19-42(53)34(2)3/h12-17,21-22,25,34-36,39-44,50,55,63H,11,18-20,23-24,26-33H2,1-10H3/t35-,36+,39+,40+,41+,42+,43-,44+,50+,53?,54-/m1/s1/i55T
InChIKeyQXQYLLJFQQHESF-BTDMNIMKSA-N
XLogP7.91
TPSA214.95 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.55
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
CID 59094728
CID 59116801
CID 59116801
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89003470
CID 158115330
CID 158115330
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 53392551
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
CID 89335054
CID 89335054
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327135

Frequently Asked Questions

What is the IUPAC name of CID 90753387?
The IUPAC name of CID 90753387 (CID 90753387) is not available.
What is the SMILES notation for CID 90753387?
The canonical SMILES for CID 90753387 is [3H][B]SO[C@H](CC(=O)O[C@@H](C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1)C(C)(C)COC(=O)CCl)CC(=O)O[C@H](C[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](O)(C(C)(C)C=CC=O)O1)[C@H](C)OCc1ccccc1.
What is the InChIKey of CID 90753387?
The InChIKey is QXQYLLJFQQHESF-BTDMNIMKSA-N. The full InChI is InChI=1S/C54H79BClO17S/c1-11-45(58)70-50-38(25-46(59)64-10)24-40(72-54(50,63)52(8,9)21-15-22-57)26-43(36(5)65-32-37-16-13-12-14-17-37)68-47(60)28-41(73-74-55)29-48(61)69-44(51(6,7)33-66-49(62)31-56)27-39-20-23-67-53(71-39)30-35(4)18-19-42(53)34(2)3/h12-17,21-22,25,34-36,39-44,50,55,63H,11,18-20,23-24,26-33H2,1-10H3/t35-,36+,39+,40+,41+,42+,43-,44+,50+,53?,54-/m1/s1/i55T.
What are the key properties of CID 90753387?
CID 90753387 has a molecular weight of 1080.55 g/mol, XLogP of 7.91, 28 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90753387 is sourced from PubChem (CID 90753387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).