CID 159051266

C108H170O7 — CID 159051266

About CID 159051266

CID 159051266 (PubChem CID 159051266) has the molecular formula C108H170O7 and a molecular weight of 1580.54 g/mol.

Molecular Properties

• Compound Name: CID 159051266
• PubChem CID: 159051266
• Molecular Formula: C108H170O7
• Molecular Weight: 1580.54 g/mol
• Exact Mass: 1579.29
• IUPAC Name: —
• SMILES: C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=O.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=C(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=O.CC(C)=CCC[C@]1(C)C2CC3C(C2)C31C.CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2.CC12C3CC(CC31)[C@@]2(C)CCC=O.CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=O.OOO
• InChI: InChI=1S/4C15H24.4C12H18O.H2O3/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4;2*1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13;1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13;1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2;2*1-9-10-4-5-11(8-10)12(9,2)6-3-7-13;1-9-4-5-10-8-11(9)12(10,2)6-3-7-13;1-3-2/h6,11-13H,5,7-9H2,1-4H3;2*6,13-14H,3,5,7-10H2,1-2,4H3;6-7,13-14H,5,8-10H2,1-4H3;5,8-10H,3-4,6-7H2,1-2H3;2*7,10-11H,1,3-6,8H2,2H3;4,7,10-11H,3,5-6,8H2,1-2H3;1-2H/t11?,12?,13?,14-,15?;13-,14+,15+;13-,14+,15-;13-,14-,15+;8?,9?,10?,11-,12?;10-,11+,12+;10-,11+,12-;10-,11-,12+;/m11101110./s1
• InChIKey: JXHIDQIYGWMGTC-NXUNGLKQSA-N
• XLogP: 30.06
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1580.54
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159051266?

The IUPAC name of CID 159051266 (CID 159051266) is not available.

What is the SMILES notation for CID 159051266?

The canonical SMILES for CID 159051266 is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=O.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=C(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=O.CC(C)=CCC[C@]1(C)C2CC3C(C2)C31C.CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2.CC12C3CC(CC31)[C@@]2(C)CCC=O.CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=O.OOO.

What is the InChIKey of CID 159051266?

The InChIKey is JXHIDQIYGWMGTC-NXUNGLKQSA-N. The full InChI is InChI=1S/4C15H24.4C12H18O.H2O3/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4;2*1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13;1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13;1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2;2*1-9-10-4-5-11(8-10)12(9,2)6-3-7-13;1-9-4-5-10-8-11(9)12(10,2)6-3-7-13;1-3-2/h6,11-13H,5,7-9H2,1-4H3;2*6,13-14H,3,5,7-10H2,1-2,4H3;6-7,13-14H,5,8-10H2,1-4H3;5,8-10H,3-4,6-7H2,1-2H3;2*7,10-11H,1,3-6,8H2,2H3;4,7,10-11H,3,5-6,8H2,1-2H3;1-2H/t11?,12?,13?,14-,15?;13-,14+,15+;13-,14+,15-;13-,14-,15+;8?,9?,10?,11-,12?;10-,11+,12+;10-,11+,12-;10-,11-,12+;/m11101110./s1.

What are the key properties of CID 159051266?

CID 159051266 has a molecular weight of 1580.54 g/mol, XLogP of 30.06, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159051266 is sourced from PubChem (CID 159051266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).