CID 11757882

C30H44N2O7S — CID 11757882

IUPAC—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFSUNHDUVSRYRL-UHFFFAOYSA-N
MW576.76 g/mol
LogP4.59
Rot. Bonds3

About CID 11757882

CID 11757882 (PubChem CID 11757882) has the molecular formula C30H44N2O7S and a molecular weight of 576.76 g/mol.

Molecular Properties

Compound NameCID 11757882
PubChem CID11757882
Molecular FormulaC30H44N2O7S
Molecular Weight576.76 g/mol
Exact Mass576.29
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFSUNHDUVSRYRL-UHFFFAOYSA-N
XLogP4.59
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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 10483555
CID 10483555
CID 24989603
CID 24989603
CID 24988490
CID 24988490
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
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
CID 20801802
CID 46236276
CID 46236276
CID 137374744
CID 137374744
CID 10335382
CID 10335382
CID 10044322
CID 10044322
CID 24990370
CID 24990370
1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)
CID 22313334

Frequently Asked Questions

What is the IUPAC name of CID 11757882?
The IUPAC name of CID 11757882 (CID 11757882) is not available.
What is the SMILES notation for CID 11757882?
The canonical SMILES for CID 11757882 is Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of CID 11757882?
The InChIKey is FFSUNHDUVSRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10).
What are the key properties of CID 11757882?
CID 11757882 has a molecular weight of 576.76 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11757882 is sourced from PubChem (CID 11757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).