CID 162144451

C79H148F2O49S — CID 162144451

About CID 162144451

CID 162144451 (PubChem CID 162144451) has the molecular formula C79H148F2O49S and a molecular weight of 1956.08 g/mol.

Molecular Properties

• Compound Name: CID 162144451
• PubChem CID: 162144451
• Molecular Formula: C79H148F2O49S
• Molecular Weight: 1956.08 g/mol
• Exact Mass: 1954.89
• IUPAC Name: —
• SMILES: C.CC1OC(CO)C(O)C(O)C1C.CC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.CC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.CC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(O)C1C.CC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.[3H]F.[3H]SF
• InChI: InChI=1S/C24H42O16.C18H32O11.2C14H26O9.C8H16O4.CH4.FHS.FH/c1-8-10(3)37-14(17(31)20(8)39-22-19(33)18(32)16(30)13(6-26)38-22)7-36-24(23(34)35)4-11(27)9(2)21(40-24)15(29)12(28)5-25;1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19;2*1-5-6(2)21-8(4-16)10(18)13(5)23-14-12(20)11(19)9(17)7(3-15)22-14;1-4-5(2)12-6(3-9)8(11)7(4)10;;1-2;/h8-22,25-33H,4-7H2,1-3H3,(H,34,35);7-16,19-24H,4-6H2,1-3H3,(H,25,26);2*5-20H,3-4H2,1-2H3;4-11H,3H2,1-2H3;1H4;2H;1H/t8?,9?,10?,11?,12-,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,24?;7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?;;;;;;/m11....../s1/i;;;;;;2T;/hT
• InChIKey: ZKJDBYZUHCHUPG-UCHJKJHTSA-N
• XLogP: -12.71
• TPSA: 819.95 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 48
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.08
LogP ≤ 5	-12.71
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162144451?

The IUPAC name of CID 162144451 (CID 162144451) is not available.

What is the SMILES notation for CID 162144451?

The canonical SMILES for CID 162144451 is C.CC1OC(CO)C(O)C(O)C1C.CC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.CC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.CC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(O)C1C.CC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1C.[3H]F.[3H]SF.

What is the InChIKey of CID 162144451?

The InChIKey is ZKJDBYZUHCHUPG-UCHJKJHTSA-N. The full InChI is InChI=1S/C24H42O16.C18H32O11.2C14H26O9.C8H16O4.CH4.FHS.FH/c1-8-10(3)37-14(17(31)20(8)39-22-19(33)18(32)16(30)13(6-26)38-22)7-36-24(23(34)35)4-11(27)9(2)21(40-24)15(29)12(28)5-25;1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19;2*1-5-6(2)21-8(4-16)10(18)13(5)23-14-12(20)11(19)9(17)7(3-15)22-14;1-4-5(2)12-6(3-9)8(11)7(4)10;;1-2;/h8-22,25-33H,4-7H2,1-3H3,(H,34,35);7-16,19-24H,4-6H2,1-3H3,(H,25,26);2*5-20H,3-4H2,1-2H3;4-11H,3H2,1-2H3;1H4;2H;1H/t8?,9?,10?,11?,12-,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,24?;7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?;;;;;;/m11....../s1/i;;;;;;2T;/hT.

What are the key properties of CID 162144451?

CID 162144451 has a molecular weight of 1956.08 g/mol, XLogP of -12.71, 26 rotatable bonds, 33 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162144451 is sourced from PubChem (CID 162144451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).