CID 145361499

C32H56O2S2V — CID 145361499

IUPAC—
SMILESC=C1CC2(CC)C(CCC23OCCO3)C2CCC3=CC4(CCC3C12)SCCS4.CC.CCC.CCC.[V]
InChIInChI=1S/C24H34O2S2.2C3H8.C2H6.V/c1-3-22-14-16(2)21-18-6-8-23(27-12-13-28-23)15-17(18)4-5-19(21)20(22)7-9-24(22)25-10-11-26-24;2*1-3-2;1-2;/h15,18-21H,2-14H2,1H3;2*3H2,1-2H3;1-2H3;
InChIKeyXBACKWCOPHGEHI-UHFFFAOYSA-N
MW587.88 g/mol
LogP9.89
Rot. Bonds1

About CID 145361499

CID 145361499 (PubChem CID 145361499) has the molecular formula C32H56O2S2V and a molecular weight of 587.88 g/mol.

Molecular Properties

Compound NameCID 145361499
PubChem CID145361499
Molecular FormulaC32H56O2S2V
Molecular Weight587.88 g/mol
Exact Mass587.32
IUPAC Name—
SMILESC=C1CC2(CC)C(CCC23OCCO3)C2CCC3=CC4(CCC3C12)SCCS4.CC.CCC.CCC.[V]
InChIInChI=1S/C24H34O2S2.2C3H8.C2H6.V/c1-3-22-14-16(2)21-18-6-8-23(27-12-13-28-23)15-17(18)4-5-19(21)20(22)7-9-24(22)25-10-11-26-24;2*1-3-2;1-2;/h15,18-21H,2-14H2,1H3;2*3H2,1-2H3;1-2H3;
InChIKeyXBACKWCOPHGEHI-UHFFFAOYSA-N
XLogP9.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.88
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145361499?
The IUPAC name of CID 145361499 (CID 145361499) is not available.
What is the SMILES notation for CID 145361499?
The canonical SMILES for CID 145361499 is C=C1CC2(CC)C(CCC23OCCO3)C2CCC3=CC4(CCC3C12)SCCS4.CC.CCC.CCC.[V].
What is the InChIKey of CID 145361499?
The InChIKey is XBACKWCOPHGEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2S2.2C3H8.C2H6.V/c1-3-22-14-16(2)21-18-6-8-23(27-12-13-28-23)15-17(18)4-5-19(21)20(22)7-9-24(22)25-10-11-26-24;2*1-3-2;1-2;/h15,18-21H,2-14H2,1H3;2*3H2,1-2H3;1-2H3;.
What are the key properties of CID 145361499?
CID 145361499 has a molecular weight of 587.88 g/mol, XLogP of 9.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145361499 is sourced from PubChem (CID 145361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).