CID 90352450

C49H72B2N2O13P — CID 90352450

IUPAC—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCC3CCCC(CN(Cc4ccccc4)C(=O)OCc4ccccc4)N3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1P[B]B=O
InChIInChI=1S/C49H72B2N2O13P/c1-9-31(2)41-44(67-51-50-57)33(4)42(62-34(5)54)45(64-41)63-40-32(3)26-49(46(55)58-8,66-43(40)39-30-61-48(6,7)65-39)60-25-17-24-37-22-16-23-38(52-37)28-53(27-35-18-12-10-13-19-35)47(56)59-29-36-20-14-11-15-21-36/h10-15,18-21,31-33,37-45,52,67H,9,16-17,22-30H2,1-8H3/t31-,32+,33+,37?,38?,39+,40+,41?,42?,43?,44-,45-,49+/m0/s1
InChIKeyBNTJACNCRVLNPR-QFNCQMJKSA-N
MW949.71 g/mol
LogP6.93
Rot. Bonds21

About CID 90352450

CID 90352450 (PubChem CID 90352450) has the molecular formula C49H72B2N2O13P and a molecular weight of 949.71 g/mol.

Molecular Properties

Compound NameCID 90352450
PubChem CID90352450
Molecular FormulaC49H72B2N2O13P
Molecular Weight949.71 g/mol
Exact Mass949.50
IUPAC Name—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCC3CCCC(CN(Cc4ccccc4)C(=O)OCc4ccccc4)N3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1P[B]B=O
InChIInChI=1S/C49H72B2N2O13P/c1-9-31(2)41-44(67-51-50-57)33(4)42(62-34(5)54)45(64-41)63-40-32(3)26-49(46(55)58-8,66-43(40)39-30-61-48(6,7)65-39)60-25-17-24-37-22-16-23-38(52-37)28-53(27-35-18-12-10-13-19-35)47(56)59-29-36-20-14-11-15-21-36/h10-15,18-21,31-33,37-45,52,67H,9,16-17,22-30H2,1-8H3/t31-,32+,33+,37?,38?,39+,40+,41?,42?,43?,44-,45-,49+/m0/s1
InChIKeyBNTJACNCRVLNPR-QFNCQMJKSA-N
XLogP6.93
TPSA166.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.71
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

CID 90352433
CID 90352433
CID 90352482
CID 90352482
CID 90352480
CID 90352480
CID 159534077
CID 159534077
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
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
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
CID 175781432
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
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

Frequently Asked Questions

What is the IUPAC name of CID 90352450?
The IUPAC name of CID 90352450 (CID 90352450) is not available.
What is the SMILES notation for CID 90352450?
The canonical SMILES for CID 90352450 is CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCC3CCCC(CN(Cc4ccccc4)C(=O)OCc4ccccc4)N3)(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 90352450?
The InChIKey is BNTJACNCRVLNPR-QFNCQMJKSA-N. The full InChI is InChI=1S/C49H72B2N2O13P/c1-9-31(2)41-44(67-51-50-57)33(4)42(62-34(5)54)45(64-41)63-40-32(3)26-49(46(55)58-8,66-43(40)39-30-61-48(6,7)65-39)60-25-17-24-37-22-16-23-38(52-37)28-53(27-35-18-12-10-13-19-35)47(56)59-29-36-20-14-11-15-21-36/h10-15,18-21,31-33,37-45,52,67H,9,16-17,22-30H2,1-8H3/t31-,32+,33+,37?,38?,39+,40+,41?,42?,43?,44-,45-,49+/m0/s1.
What are the key properties of CID 90352450?
CID 90352450 has a molecular weight of 949.71 g/mol, XLogP of 6.93, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90352450 is sourced from PubChem (CID 90352450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).