CID 123201872

C23H30N2O6S — CID 123201872

IUPAC—
SMILESCc1cc(C(O)CCC(C)(C)CCN2C(=O)OCc3ccccc32)ccc1O.N=S(=O)=O
InChIInChI=1S/C23H29NO4.HNO2S/c1-16-14-17(8-9-20(16)25)21(26)10-11-23(2,3)12-13-24-19-7-5-4-6-18(19)15-28-22(24)27;1-4(2)3/h4-9,14,21,25-26H,10-13,15H2,1-3H3;1H
InChIKeyUXXWTKONEGCZOO-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.72
Rot. Bonds7

About CID 123201872

CID 123201872 (PubChem CID 123201872) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol.

Molecular Properties

Compound NameCID 123201872
PubChem CID123201872
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name—
SMILESCc1cc(C(O)CCC(C)(C)CCN2C(=O)OCc3ccccc32)ccc1O.N=S(=O)=O
InChIInChI=1S/C23H29NO4.HNO2S/c1-16-14-17(8-9-20(16)25)21(26)10-11-23(2,3)12-13-24-19-7-5-4-6-18(19)15-28-22(24)27;1-4(2)3/h4-9,14,21,25-26H,10-13,15H2,1-3H3;1H
InChIKeyUXXWTKONEGCZOO-UHFFFAOYSA-N
XLogP4.72
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 123201872?
The IUPAC name of CID 123201872 (CID 123201872) is not available.
What is the SMILES notation for CID 123201872?
The canonical SMILES for CID 123201872 is Cc1cc(C(O)CCC(C)(C)CCN2C(=O)OCc3ccccc32)ccc1O.N=S(=O)=O.
What is the InChIKey of CID 123201872?
The InChIKey is UXXWTKONEGCZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4.HNO2S/c1-16-14-17(8-9-20(16)25)21(26)10-11-23(2,3)12-13-24-19-7-5-4-6-18(19)15-28-22(24)27;1-4(2)3/h4-9,14,21,25-26H,10-13,15H2,1-3H3;1H.
What are the key properties of CID 123201872?
CID 123201872 has a molecular weight of 462.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123201872 is sourced from PubChem (CID 123201872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).