CID 90352433

C66H107B2NO25P — CID 90352433

IUPAC—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1P[B]B=O
InChIInChI=1S/C66H107B2NO25P/c1-9-50(2)58-61(95-68-67-73)52(4)59(90-53(5)70)62(92-58)91-57-51(3)46-66(63(71)74-8,94-60(57)56-49-89-65(6,7)93-56)88-45-44-86-43-42-85-41-40-84-39-38-83-37-36-82-35-34-81-33-32-80-31-30-79-29-28-78-27-26-77-25-24-76-23-22-75-21-20-69(47-54-16-12-10-13-17-54)64(72)87-48-55-18-14-11-15-19-55/h10-19,50-52,56-62,95H,9,20-49H2,1-8H3/t50-,51+,52+,56+,57+,58?,59?,60?,61-,62-,66+/m0/s1
InChIKeyCEEQNNRQFXLUIL-VTHUVLSISA-N
MW1367.16 g/mol
LogP5.84
Rot. Bonds54

About CID 90352433

CID 90352433 (PubChem CID 90352433) has the molecular formula C66H107B2NO25P and a molecular weight of 1367.16 g/mol.

Molecular Properties

Compound NameCID 90352433
PubChem CID90352433
Molecular FormulaC66H107B2NO25P
Molecular Weight1367.16 g/mol
Exact Mass1366.71
IUPAC Name—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1P[B]B=O
InChIInChI=1S/C66H107B2NO25P/c1-9-50(2)58-61(95-68-67-73)52(4)59(90-53(5)70)62(92-58)91-57-51(3)46-66(63(71)74-8,94-60(57)56-49-89-65(6,7)93-56)88-45-44-86-43-42-85-41-40-84-39-38-83-37-36-82-35-34-81-33-32-80-31-30-79-29-28-78-27-26-77-25-24-76-23-22-75-21-20-69(47-54-16-12-10-13-17-54)64(72)87-48-55-18-14-11-15-19-55/h10-19,50-52,56-62,95H,9,20-49H2,1-8H3/t50-,51+,52+,56+,57+,58?,59?,60?,61-,62-,66+/m0/s1
InChIKeyCEEQNNRQFXLUIL-VTHUVLSISA-N
XLogP5.84
TPSA265.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.16
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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': 'phosphor', 'substructure': 'N/A'}

Analyze CID 90352433 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 90352482
CID 90352482
CID 90352450
CID 90352450
CID 90352480
CID 90352480
CID 159534077
CID 159534077
methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate
CID 90352438
methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate
CID 90352844
CID 90352396
CID 90352396
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
CID 158182072
methyl (2R,4R,5R)-2-[[(3S,4S,6S)-6-methoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
CID 158577213
methyl (2R,3S,6R)-3-[(2R,3S,5S)-5-[(2R,4R,5S)-6-acetyl-3-acetyloxy-5-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-methyloxane-2-carboxylate
CID 158613526
CID 90276863
CID 90276863

Frequently Asked Questions

What is the IUPAC name of CID 90352433?
The IUPAC name of CID 90352433 (CID 90352433) is not available.
What is the SMILES notation for CID 90352433?
The canonical SMILES for CID 90352433 is CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1P[B]B=O.
What is the InChIKey of CID 90352433?
The InChIKey is CEEQNNRQFXLUIL-VTHUVLSISA-N. The full InChI is InChI=1S/C66H107B2NO25P/c1-9-50(2)58-61(95-68-67-73)52(4)59(90-53(5)70)62(92-58)91-57-51(3)46-66(63(71)74-8,94-60(57)56-49-89-65(6,7)93-56)88-45-44-86-43-42-85-41-40-84-39-38-83-37-36-82-35-34-81-33-32-80-31-30-79-29-28-78-27-26-77-25-24-76-23-22-75-21-20-69(47-54-16-12-10-13-17-54)64(72)87-48-55-18-14-11-15-19-55/h10-19,50-52,56-62,95H,9,20-49H2,1-8H3/t50-,51+,52+,56+,57+,58?,59?,60?,61-,62-,66+/m0/s1.
What are the key properties of CID 90352433?
CID 90352433 has a molecular weight of 1367.16 g/mol, XLogP of 5.84, 54 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90352433 is sourced from PubChem (CID 90352433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).