CID 157421210

C29H68N6O9S8 — CID 157421210

IUPAC—
SMILESC.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]
InChIInChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.CH4.2H2/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);1H4;2*1H/i;;;;;;;1+2D;1+2
InChIKeyPXMBNGAFRAHJOD-JCYPLAHOSA-N
MW906.45 g/mol
LogP3.12
Rot. Bonds22

About CID 157421210

CID 157421210 (PubChem CID 157421210) has the molecular formula C29H68N6O9S8 and a molecular weight of 906.45 g/mol.

Molecular Properties

Compound NameCID 157421210
PubChem CID157421210
Molecular FormulaC29H68N6O9S8
Molecular Weight906.45 g/mol
Exact Mass905.30
IUPAC Name—
SMILESC.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]
InChIInChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.CH4.2H2/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);1H4;2*1H/i;;;;;;;1+2D;1+2
InChIKeyPXMBNGAFRAHJOD-JCYPLAHOSA-N
XLogP3.12
TPSA270.94 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.45
LogP ≤ 53.12
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 157421210?
The IUPAC name of CID 157421210 (CID 157421210) is not available.
What is the SMILES notation for CID 157421210?
The canonical SMILES for CID 157421210 is C.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 157421210?
The InChIKey is PXMBNGAFRAHJOD-JCYPLAHOSA-N. The full InChI is InChI=1S/C8H15NO3S2.C6H14N2OS2.C4H12N2S2.C4H9NOS.C4H6O2S.C2H4O2.CH4.2H2/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);1H4;2*1H/i;;;;;;;1+2D;1+2.
What are the key properties of CID 157421210?
CID 157421210 has a molecular weight of 906.45 g/mol, XLogP of 3.12, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157421210 is sourced from PubChem (CID 157421210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).