CID 90352482

C45H66B2N2O13P — CID 90352482

IUPAC—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCN(C)CCN(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/C45H66B2N2O13P/c1-10-29(2)37-40(63-47-46-53)31(4)38(58-32(5)50)41(60-37)59-36-30(3)25-45(42(51)54-9,62-39(36)35-28-57-44(6,7)61-35)56-24-23-48(8)21-22-49(26-33-17-13-11-14-18-33)43(52)55-27-34-19-15-12-16-20-34/h11-20,29-31,35-41,63H,10,21-28H2,1-9H3/t29-,30+,31+,35+,36+,37?,38?,39?,40-,41-,45+/m0/s1
InChIKeyKUKHREICPMNHCN-XDFIXEMJSA-N
MW895.62 g/mol
LogP5.57
Rot. Bonds21

About CID 90352482

CID 90352482 (PubChem CID 90352482) has the molecular formula C45H66B2N2O13P and a molecular weight of 895.62 g/mol.

Molecular Properties

Compound NameCID 90352482
PubChem CID90352482
Molecular FormulaC45H66B2N2O13P
Molecular Weight895.62 g/mol
Exact Mass895.45
IUPAC Name—
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCN(C)CCN(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/C45H66B2N2O13P/c1-10-29(2)37-40(63-47-46-53)31(4)38(58-32(5)50)41(60-37)59-36-30(3)25-45(42(51)54-9,62-39(36)35-28-57-44(6,7)61-35)56-24-23-48(8)21-22-49(26-33-17-13-11-14-18-33)43(52)55-27-34-19-15-12-16-20-34/h11-20,29-31,35-41,63H,10,21-28H2,1-9H3/t29-,30+,31+,35+,36+,37?,38?,39?,40-,41-,45+/m0/s1
InChIKeyKUKHREICPMNHCN-XDFIXEMJSA-N
XLogP5.57
TPSA157.83 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 90352450
CID 90352450
CID 90352480
CID 90352480
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of CID 90352482?
The IUPAC name of CID 90352482 (CID 90352482) is not available.
What is the SMILES notation for CID 90352482?
The canonical SMILES for CID 90352482 is CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCN(C)CCN(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 90352482?
The InChIKey is KUKHREICPMNHCN-XDFIXEMJSA-N. The full InChI is InChI=1S/C45H66B2N2O13P/c1-10-29(2)37-40(63-47-46-53)31(4)38(58-32(5)50)41(60-37)59-36-30(3)25-45(42(51)54-9,62-39(36)35-28-57-44(6,7)61-35)56-24-23-48(8)21-22-49(26-33-17-13-11-14-18-33)43(52)55-27-34-19-15-12-16-20-34/h11-20,29-31,35-41,63H,10,21-28H2,1-9H3/t29-,30+,31+,35+,36+,37?,38?,39?,40-,41-,45+/m0/s1.
What are the key properties of CID 90352482?
CID 90352482 has a molecular weight of 895.62 g/mol, XLogP of 5.57, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90352482 is sourced from PubChem (CID 90352482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).