CID 162219303

C119H222F2O73S — CID 162219303

About CID 162219303

CID 162219303 (PubChem CID 162219303) has the molecular formula C119H222F2O73S and a molecular weight of 2895.09 g/mol.

Molecular Properties

• Compound Name: CID 162219303
• PubChem CID: 162219303
• Molecular Formula: C119H222F2O73S
• Molecular Weight: 2895.09 g/mol
• Exact Mass: 2893.35
• IUPAC Name: —
• SMILES: C.CC1OC(CO)C(O)C(O)C1C.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(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(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/C24H42O16.2C18H32O11.3C14H26O9.2C8H16O4.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;2*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;3*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;2*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);2*7-16,19-24H,4-6H2,1-3H3,(H,25,26);3*5-20H,3-4H2,1-2H3;2*4-11H,3H2,1-2H3;1H4;2H;1H/t8?,9?,10?,11?,12-,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,24?;2*7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?;;;;;;;;/m111......../s1/i;;;;;;;;;2T;/hT
• InChIKey: ZTXDGTGEUFDPGR-SJNWXNJASA-N
• XLogP: -19.21
• TPSA: 1225.31 Ų
• H-Bond Donors: 49
• H-Bond Acceptors: 71
• Rotatable Bonds: 38
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2895.09
LogP ≤ 5	-19.21
H-Bond Donors ≤ 5	49
H-Bond Acceptors ≤ 10	71

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162219303?

The IUPAC name of CID 162219303 (CID 162219303) is not available.

What is the SMILES notation for CID 162219303?

The canonical SMILES for CID 162219303 is C.CC1OC(CO)C(O)C(O)C1C.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(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(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 162219303?

The InChIKey is ZTXDGTGEUFDPGR-SJNWXNJASA-N. The full InChI is InChI=1S/C24H42O16.2C18H32O11.3C14H26O9.2C8H16O4.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;2*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;3*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;2*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);2*7-16,19-24H,4-6H2,1-3H3,(H,25,26);3*5-20H,3-4H2,1-2H3;2*4-11H,3H2,1-2H3;1H4;2H;1H/t8?,9?,10?,11?,12-,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,24?;2*7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?;;;;;;;;/m111......../s1/i;;;;;;;;;2T;/hT.

What are the key properties of CID 162219303?

CID 162219303 has a molecular weight of 2895.09 g/mol, XLogP of -19.21, 38 rotatable bonds, 49 hydrogen bond donors, and 71 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162219303 is sourced from PubChem (CID 162219303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).