CID 158345905

C114H190B30O7 — CID 158345905

About CID 158345905

CID 158345905 (PubChem CID 158345905) has the molecular formula C114H190B30O7 and a molecular weight of 1997.13 g/mol.

Molecular Properties

• Compound Name: CID 158345905
• PubChem CID: 158345905
• Molecular Formula: C114H190B30O7
• Molecular Weight: 1997.13 g/mol
• Exact Mass: 2001.73
• IUPAC Name: —
• SMILES: C.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(CC)[C@H]3CC[C@]12C.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(C)(O)CC[C@]4(CC)[C@H]3CC[C@]12C.CC[C@]12CCC(C)(C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.CC[C@]12CCC(C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])[B].[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B]
• InChI: InChI=1S/C23H40O2.C23H38O2.C23H38O.C22H36O.C22H34O.CH4.B9.B8.B7.B6/c2*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;1-5-16-8-10-19-18-9-7-17-15-21(3,24)13-14-23(17,6-2)20(18)11-12-22(16,19)4;1-5-22-13-12-20(2,3)14-15(22)6-7-16-17-8-9-19(23)21(17,4)11-10-18(16)22;1-4-15-7-9-19-18-8-6-16-14-17(23)10-13-22(16,5-2)20(18)11-12-21(15,19)3;;1-6-9(7(2)3)8(4)5;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3;1-5(2)6(3)4/h15-20,24-25H,5-14H2,1-4H3;16-20,25H,5-14H2,1-4H3;5,17-20,24H,6-15H2,1-4H3;15-18H,5-14H2,1-4H3;4,16,18-20H,5-14H2,1-3H3;1H4;;;;/t15?,16-,17+,18-,19+,20+,21?,22-,23+;16-,17+,18-,19+,20+,21-,22-,23+;17-,18+,19+,20+,21?,22-,23+;15-,16+,17+,18+,21+,22+;16-,18+,19+,20+,21-,22+;;;;;/m11111...../s1
• InChIKey: CDMZLORTFQSTRO-PTGRRONGSA-N
• XLogP: 17.82
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1997.13
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158345905?

The IUPAC name of CID 158345905 (CID 158345905) is not available.

What is the SMILES notation for CID 158345905?

The canonical SMILES for CID 158345905 is C.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(CC)[C@H]3CC[C@]12C.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC(C)(O)CC[C@]4(CC)[C@H]3CC[C@]12C.CC[C@]12CCC(C)(C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.CC[C@]12CCC(C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])[B].[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B].

What is the InChIKey of CID 158345905?

The InChIKey is CDMZLORTFQSTRO-PTGRRONGSA-N. The full InChI is InChI=1S/C23H40O2.C23H38O2.C23H38O.C22H36O.C22H34O.CH4.B9.B8.B7.B6/c2*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;1-5-16-8-10-19-18-9-7-17-15-21(3,24)13-14-23(17,6-2)20(18)11-12-22(16,19)4;1-5-22-13-12-20(2,3)14-15(22)6-7-16-17-8-9-19(23)21(17,4)11-10-18(16)22;1-4-15-7-9-19-18-8-6-16-14-17(23)10-13-22(16,5-2)20(18)11-12-21(15,19)3;;1-6-9(7(2)3)8(4)5;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3;1-5(2)6(3)4/h15-20,24-25H,5-14H2,1-4H3;16-20,25H,5-14H2,1-4H3;5,17-20,24H,6-15H2,1-4H3;15-18H,5-14H2,1-4H3;4,16,18-20H,5-14H2,1-3H3;1H4;;;;/t15?,16-,17+,18-,19+,20+,21?,22-,23+;16-,17+,18-,19+,20+,21-,22-,23+;17-,18+,19+,20+,21?,22-,23+;15-,16+,17+,18+,21+,22+;16-,18+,19+,20+,21-,22+;;;;;/m11111...../s1.

What are the key properties of CID 158345905?

CID 158345905 has a molecular weight of 1997.13 g/mol, XLogP of 17.82, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158345905 is sourced from PubChem (CID 158345905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).