CID 86585507

C21H29NNaO7S — CID 86585507

IUPAC—
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](/N=C/c2ccccc2S(=O)(=O)O)C1.[Na]
InChIInChI=1S/C21H29NO7S.Na/c1-4-16(5-2)29-18-12-15(21(24)28-6-3)11-17(20(18)23)22-13-14-9-7-8-10-19(14)30(25,26)27;/h7-10,12-13,16-18,20,23H,4-6,11H2,1-3H3,(H,25,26,27);/b22-13+;/t17-,18-,20+;/m1./s1
InChIKeyHIQGAWRFTAIBBK-OSXIIFAQSA-N
MW462.52 g/mol
LogP2.17
Rot. Bonds9

About CID 86585507

CID 86585507 (PubChem CID 86585507) has the molecular formula C21H29NNaO7S and a molecular weight of 462.52 g/mol.

Molecular Properties

Compound NameCID 86585507
PubChem CID86585507
Molecular FormulaC21H29NNaO7S
Molecular Weight462.52 g/mol
Exact Mass462.16
IUPAC Name—
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](/N=C/c2ccccc2S(=O)(=O)O)C1.[Na]
InChIInChI=1S/C21H29NO7S.Na/c1-4-16(5-2)29-18-12-15(21(24)28-6-3)11-17(20(18)23)22-13-14-9-7-8-10-19(14)30(25,26)27;/h7-10,12-13,16-18,20,23H,4-6,11H2,1-3H3,(H,25,26,27);/b22-13+;/t17-,18-,20+;/m1./s1
InChIKeyHIQGAWRFTAIBBK-OSXIIFAQSA-N
XLogP2.17
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134990133
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
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
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006

Frequently Asked Questions

What is the IUPAC name of CID 86585507?
The IUPAC name of CID 86585507 (CID 86585507) is not available.
What is the SMILES notation for CID 86585507?
The canonical SMILES for CID 86585507 is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](/N=C/c2ccccc2S(=O)(=O)O)C1.[Na].
What is the InChIKey of CID 86585507?
The InChIKey is HIQGAWRFTAIBBK-OSXIIFAQSA-N. The full InChI is InChI=1S/C21H29NO7S.Na/c1-4-16(5-2)29-18-12-15(21(24)28-6-3)11-17(20(18)23)22-13-14-9-7-8-10-19(14)30(25,26)27;/h7-10,12-13,16-18,20,23H,4-6,11H2,1-3H3,(H,25,26,27);/b22-13+;/t17-,18-,20+;/m1./s1.
What are the key properties of CID 86585507?
CID 86585507 has a molecular weight of 462.52 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86585507 is sourced from PubChem (CID 86585507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).