CID 90724179

C28H48B9N2O6 — CID 90724179

IUPAC—
SMILESCC(=O)N[C@@H]1[C@@H](CC=O)CC(C)=C[C@H]1OC(C)C.CC(=O)N[C@@H]1[C@@H](CCO)CC(C)=C[C@H]1OC(C)C.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H25NO3.C14H23NO3.B9/c2*1-9(2)18-13-8-10(3)7-12(5-6-16)14(13)15-11(4)17;1-6-9(7(2)3)8(4)5/h8-9,12-14,16H,5-7H2,1-4H3,(H,15,17);6,8-9,12-14H,5,7H2,1-4H3,(H,15,17);/t2*12-,13+,14+;/m00./s1
InChIKeyHWGUGCKJGBAQKW-YWBBBQEHSA-N
MW606.01 g/mol
LogP0.05
Rot. Bonds13

About CID 90724179

CID 90724179 (PubChem CID 90724179) has the molecular formula C28H48B9N2O6 and a molecular weight of 606.01 g/mol.

Molecular Properties

Compound NameCID 90724179
PubChem CID90724179
Molecular FormulaC28H48B9N2O6
Molecular Weight606.01 g/mol
Exact Mass607.43
IUPAC Name—
SMILESCC(=O)N[C@@H]1[C@@H](CC=O)CC(C)=C[C@H]1OC(C)C.CC(=O)N[C@@H]1[C@@H](CCO)CC(C)=C[C@H]1OC(C)C.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H25NO3.C14H23NO3.B9/c2*1-9(2)18-13-8-10(3)7-12(5-6-16)14(13)15-11(4)17;1-6-9(7(2)3)8(4)5/h8-9,12-14,16H,5-7H2,1-4H3,(H,15,17);6,8-9,12-14H,5,7H2,1-4H3,(H,15,17);/t2*12-,13+,14+;/m00./s1
InChIKeyHWGUGCKJGBAQKW-YWBBBQEHSA-N
XLogP0.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.01
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate
CID 157215485
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
N-[(1R,2S,6R)-4-methyl-6-propan-2-yloxy-2-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076521
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
N-[(1R,2R,6S)-2-hydroxy-4,6-dimethylcyclohex-3-en-1-yl]acetamide
CID 160561740
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
CID 170455201
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
CID 100939440

Frequently Asked Questions

What is the IUPAC name of CID 90724179?
The IUPAC name of CID 90724179 (CID 90724179) is not available.
What is the SMILES notation for CID 90724179?
The canonical SMILES for CID 90724179 is CC(=O)N[C@@H]1[C@@H](CC=O)CC(C)=C[C@H]1OC(C)C.CC(=O)N[C@@H]1[C@@H](CCO)CC(C)=C[C@H]1OC(C)C.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 90724179?
The InChIKey is HWGUGCKJGBAQKW-YWBBBQEHSA-N. The full InChI is InChI=1S/C14H25NO3.C14H23NO3.B9/c2*1-9(2)18-13-8-10(3)7-12(5-6-16)14(13)15-11(4)17;1-6-9(7(2)3)8(4)5/h8-9,12-14,16H,5-7H2,1-4H3,(H,15,17);6,8-9,12-14H,5,7H2,1-4H3,(H,15,17);/t2*12-,13+,14+;/m00./s1.
What are the key properties of CID 90724179?
CID 90724179 has a molecular weight of 606.01 g/mol, XLogP of 0.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90724179 is sourced from PubChem (CID 90724179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).