CID 159860995

C28H64N6O9S8 — CID 159860995

IUPAC—
SMILESC=CS(=O)(=O)C=C.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCS.CC(=O)NCCSSCCN.CC(=O)O.NCCSSCCN.[2H][3H].[H][3H]
InChIInChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.2H2/c1-3-14(11,12)7-6-13-5-4-9-8(2)10;1-6(9)8-3-5-11-10-4-2-7;5-1-3-7-8-4-2-6;1-4(6)5-2-3-7;1-3-7(5,6)4-2;1-2(3)4;;/h3H,1,4-7H2,2H3,(H,9,10);2-5,7H2,1H3,(H,8,9);1-6H2;7H,2-3H2,1H3,(H,5,6);3-4H,1-2H2;1H3,(H,3,4);2*1H/i;;;;;;1+2D;1+2
InChIKeyGYFRHAYWUKLABV-LIVLAXAVSA-N
MW890.41 g/mol
LogP2.49
Rot. Bonds22

About CID 159860995

CID 159860995 (PubChem CID 159860995) has the molecular formula C28H64N6O9S8 and a molecular weight of 890.41 g/mol.

Molecular Properties

Compound NameCID 159860995
PubChem CID159860995
Molecular FormulaC28H64N6O9S8
Molecular Weight890.41 g/mol
Exact Mass889.27
IUPAC Name—
SMILESC=CS(=O)(=O)C=C.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCS.CC(=O)NCCSSCCN.CC(=O)O.NCCSSCCN.[2H][3H].[H][3H]
InChIInChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.2H2/c1-3-14(11,12)7-6-13-5-4-9-8(2)10;1-6(9)8-3-5-11-10-4-2-7;5-1-3-7-8-4-2-6;1-4(6)5-2-3-7;1-3-7(5,6)4-2;1-2(3)4;;/h3H,1,4-7H2,2H3,(H,9,10);2-5,7H2,1H3,(H,8,9);1-6H2;7H,2-3H2,1H3,(H,5,6);3-4H,1-2H2;1H3,(H,3,4);2*1H/i;;;;;;1+2D;1+2
InChIKeyGYFRHAYWUKLABV-LIVLAXAVSA-N
XLogP2.49
TPSA270.94 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.41
LogP ≤ 52.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159860995?
The IUPAC name of CID 159860995 (CID 159860995) is not available.
What is the SMILES notation for CID 159860995?
The canonical SMILES for CID 159860995 is C=CS(=O)(=O)C=C.C=CS(=O)(=O)CCSCCNC(C)=O.CC(=O)NCCS.CC(=O)NCCSSCCN.CC(=O)O.NCCSSCCN.[2H][3H].[H][3H].
What is the InChIKey of CID 159860995?
The InChIKey is GYFRHAYWUKLABV-LIVLAXAVSA-N. The full InChI is InChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.2H2/c1-3-14(11,12)7-6-13-5-4-9-8(2)10;1-6(9)8-3-5-11-10-4-2-7;5-1-3-7-8-4-2-6;1-4(6)5-2-3-7;1-3-7(5,6)4-2;1-2(3)4;;/h3H,1,4-7H2,2H3,(H,9,10);2-5,7H2,1H3,(H,8,9);1-6H2;7H,2-3H2,1H3,(H,5,6);3-4H,1-2H2;1H3,(H,3,4);2*1H/i;;;;;;1+2D;1+2.
What are the key properties of CID 159860995?
CID 159860995 has a molecular weight of 890.41 g/mol, XLogP of 2.49, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159860995 is sourced from PubChem (CID 159860995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).