CID 158633943

C92H159Ac3BO5S — CID 158633943

About CID 158633943

CID 158633943 (PubChem CID 158633943) has the molecular formula C92H159Ac3BO5S and a molecular weight of 2069.16 g/mol.

Molecular Properties

• Compound Name: CID 158633943
• PubChem CID: 158633943
• Molecular Formula: C92H159Ac3BO5S
• Molecular Weight: 2069.16 g/mol
• Exact Mass: 2068.28
• IUPAC Name: —
• SMILES: C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.C=C(CO)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CC(CO)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CS.[Ac].[Ac].[Ac].[B]C
• InChI: InChI=1S/C30H52O2.C30H50O2.C30H50O.CH3B.CH4S.3Ac/c2*1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7;1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8;2*1-2;;;/h19-25,31-32H,8-18H2,1-7H3;20-25,31-32H,1,8-18H2,2-7H3;20-25,31H,1,9-18H2,2-8H3;1H3;2H,1H3;;;/t19?,20?,21?,22?,23?,24?,25?,27-,28+,29-,30-;2*20?,21?,22?,23?,24?,25?,27-,28+,29-,30-;;;;;/m111...../s1
• InChIKey: DPARJAFAVKHLNO-PIOMINFFSA-N
• XLogP: 22.85
• TPSA: 101.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.16
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158633943?

The IUPAC name of CID 158633943 (CID 158633943) is not available.

What is the SMILES notation for CID 158633943?

The canonical SMILES for CID 158633943 is C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.C=C(CO)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CC(CO)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CS.[Ac].[Ac].[Ac].[B]C.

What is the InChIKey of CID 158633943?

The InChIKey is DPARJAFAVKHLNO-PIOMINFFSA-N. The full InChI is InChI=1S/C30H52O2.C30H50O2.C30H50O.CH3B.CH4S.3Ac/c2*1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7;1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8;2*1-2;;;/h19-25,31-32H,8-18H2,1-7H3;20-25,31-32H,1,8-18H2,2-7H3;20-25,31H,1,9-18H2,2-8H3;1H3;2H,1H3;;;/t19?,20?,21?,22?,23?,24?,25?,27-,28+,29-,30-;2*20?,21?,22?,23?,24?,25?,27-,28+,29-,30-;;;;;/m111...../s1.

What are the key properties of CID 158633943?

CID 158633943 has a molecular weight of 2069.16 g/mol, XLogP of 22.85, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158633943 is sourced from PubChem (CID 158633943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).