CID 90276863

C30H35B2NO7P — CID 90276863

IUPAC—
SMILESCC1[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(COCc2ccccc2)[C@@H](O)[C@@H]1P[B]B=O
InChIInChI=1S/C30H35B2NO7P/c1-22-28(41-32-31-36)27(34)26(20-37-18-24-13-7-3-8-14-24)40-29(22)39-21-33(17-23-11-5-2-6-12-23)30(35)38-19-25-15-9-4-10-16-25/h2-16,22,26-29,34,41H,17-21H2,1H3/t22?,26?,27-,28-,29+/m1/s1
InChIKeyYOHOKOFLWDCKTP-FGLWFXMYSA-N
MW574.21 g/mol
LogP4.37
Rot. Bonds14

About CID 90276863

CID 90276863 (PubChem CID 90276863) has the molecular formula C30H35B2NO7P and a molecular weight of 574.21 g/mol.

Molecular Properties

Compound NameCID 90276863
PubChem CID90276863
Molecular FormulaC30H35B2NO7P
Molecular Weight574.21 g/mol
Exact Mass574.23
IUPAC Name—
SMILESCC1[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(COCc2ccccc2)[C@@H](O)[C@@H]1P[B]B=O
InChIInChI=1S/C30H35B2NO7P/c1-22-28(41-32-31-36)27(34)26(20-37-18-24-13-7-3-8-14-24)40-29(22)39-21-33(17-23-11-5-2-6-12-23)30(35)38-19-25-15-9-4-10-16-25/h2-16,22,26-29,34,41H,17-21H2,1H3/t22?,26?,27-,28-,29+/m1/s1
InChIKeyYOHOKOFLWDCKTP-FGLWFXMYSA-N
XLogP4.37
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 90276863 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

[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 90276858
[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 158218284
benzyl N-[[(2S,4S,5R)-3-azido-5,6-dimethyl-4-prop-2-enoxyoxan-2-yl]oxymethyl]-N-benzylcarbamate;benzyl N-[[(2S,4S,5S)-3-azido-4-hydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 157334987
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 153419875
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 140927659
6-(4-methoxyphenoxy)-5-methyl-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 59863611

Frequently Asked Questions

What is the IUPAC name of CID 90276863?
The IUPAC name of CID 90276863 (CID 90276863) is not available.
What is the SMILES notation for CID 90276863?
The canonical SMILES for CID 90276863 is CC1[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(COCc2ccccc2)[C@@H](O)[C@@H]1P[B]B=O.
What is the InChIKey of CID 90276863?
The InChIKey is YOHOKOFLWDCKTP-FGLWFXMYSA-N. The full InChI is InChI=1S/C30H35B2NO7P/c1-22-28(41-32-31-36)27(34)26(20-37-18-24-13-7-3-8-14-24)40-29(22)39-21-33(17-23-11-5-2-6-12-23)30(35)38-19-25-15-9-4-10-16-25/h2-16,22,26-29,34,41H,17-21H2,1H3/t22?,26?,27-,28-,29+/m1/s1.
What are the key properties of CID 90276863?
CID 90276863 has a molecular weight of 574.21 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90276863 is sourced from PubChem (CID 90276863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).