CID 24989603

C39H57N3O10S2 — CID 24989603

IUPAC—
SMILESCC(C)(N)C(=O)N1CCN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H41N3O4.2C7H8O3S/c1-23(2,26)22(29)28-9-7-27(8-10-28)16-17-3-5-24(6-4-17)30-25(32-31-24)20-12-18-11-19(14-20)15-21(25)13-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h17-21H,3-16,26H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyXUAMZHZMGDWGSB-UHFFFAOYSA-N
MW792.03 g/mol
LogP5.37
Rot. Bonds5

About CID 24989603

CID 24989603 (PubChem CID 24989603) has the molecular formula C39H57N3O10S2 and a molecular weight of 792.03 g/mol.

Molecular Properties

Compound NameCID 24989603
PubChem CID24989603
Molecular FormulaC39H57N3O10S2
Molecular Weight792.03 g/mol
Exact Mass791.35
IUPAC Name—
SMILESCC(C)(N)C(=O)N1CCN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H41N3O4.2C7H8O3S/c1-23(2,26)22(29)28-9-7-27(8-10-28)16-17-3-5-24(6-4-17)30-25(32-31-24)20-12-18-11-19(14-20)15-21(25)13-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h17-21H,3-16,26H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyXUAMZHZMGDWGSB-UHFFFAOYSA-N
XLogP5.37
TPSA186.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 24988490
CID 24988490
CID 11757882
CID 11757882
CID 10483555
CID 10483555
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
CID 11328195
CID 11328195
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
CID 11757883
CID 11234242
CID 11234242
CID 10335382
CID 10335382
CID 24987027
CID 24987027
CID 20801753
CID 20801753
4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91666488
CID 24988859
CID 24988859

Frequently Asked Questions

What is the IUPAC name of CID 24989603?
The IUPAC name of CID 24989603 (CID 24989603) is not available.
What is the SMILES notation for CID 24989603?
The canonical SMILES for CID 24989603 is CC(C)(N)C(=O)N1CCN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of CID 24989603?
The InChIKey is XUAMZHZMGDWGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4.2C7H8O3S/c1-23(2,26)22(29)28-9-7-27(8-10-28)16-17-3-5-24(6-4-17)30-25(32-31-24)20-12-18-11-19(14-20)15-21(25)13-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h17-21H,3-16,26H2,1-2H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of CID 24989603?
CID 24989603 has a molecular weight of 792.03 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24989603 is sourced from PubChem (CID 24989603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).