CID 157383191

C67H117BCl2F3O30S — CID 157383191

IUPAC—
SMILESCC1C(O)CC(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.CCO.CC[B]F.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(OC(C)=O)(C(=O)OC)CC(C)C1C.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(Sc2ccccc2)(C(=O)OC)CC(C)C1C.CO.COC(=O)C1(O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1.ClCCl.FF
InChIInChI=1S/C22H32O5S.C18H30O7.C11H20O8.C10H18O8.C2H5BF.C2H6O.CH2Cl2.CH4O.F2/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18;1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20;1-5-6(13)3-11(17,10(16)18-2)19-9(5)8(15)7(14)4-12;1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11;1-2-3-4;1-2-3;2-1-3;2*1-2/h8-12,14-16,19-20H,7,13H2,1-6H3;10-12,15-16H,8-9H2,1-7H3;5-9,12-15,17H,3-4H2,1-2H3;4-8,11-14,17H,2-3H2,1H3,(H,15,16);2H2,1H3;3H,2H2,1H3;1H2;2H,1H3;/t14?,15?,16-,19-,20?,22?;10?,11?,12-,15-,16?,18?;5?,6?,7-,8-,9?,11?;4?,5?,6-,7-,8?,10?;;;;;/m1111...../s1
InChIKeyDDCACLYSLBHKRY-NRTNBCOISA-N
MW1573.42 g/mol
LogP4.63
Rot. Bonds22

About CID 157383191

CID 157383191 (PubChem CID 157383191) has the molecular formula C67H117BCl2F3O30S and a molecular weight of 1573.42 g/mol.

Molecular Properties

Compound NameCID 157383191
PubChem CID157383191
Molecular FormulaC67H117BCl2F3O30S
Molecular Weight1573.42 g/mol
Exact Mass1571.68
IUPAC Name—
SMILESCC1C(O)CC(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.CCO.CC[B]F.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(OC(C)=O)(C(=O)OC)CC(C)C1C.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(Sc2ccccc2)(C(=O)OC)CC(C)C1C.CO.COC(=O)C1(O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1.ClCCl.FF
InChIInChI=1S/C22H32O5S.C18H30O7.C11H20O8.C10H18O8.C2H5BF.C2H6O.CH2Cl2.CH4O.F2/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18;1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20;1-5-6(13)3-11(17,10(16)18-2)19-9(5)8(15)7(14)4-12;1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11;1-2-3-4;1-2-3;2-1-3;2*1-2/h8-12,14-16,19-20H,7,13H2,1-6H3;10-12,15-16H,8-9H2,1-7H3;5-9,12-15,17H,3-4H2,1-2H3;4-8,11-14,17H,2-3H2,1H3,(H,15,16);2H2,1H3;3H,2H2,1H3;1H2;2H,1H3;/t14?,15?,16-,19-,20?,22?;10?,11?,12-,15-,16?,18?;5?,6?,7-,8-,9?,11?;4?,5?,6-,7-,8?,10?;;;;;/m1111...../s1
InChIKeyDDCACLYSLBHKRY-NRTNBCOISA-N
XLogP4.63
TPSA474.78 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.42
LogP ≤ 54.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157383191?
The IUPAC name of CID 157383191 (CID 157383191) is not available.
What is the SMILES notation for CID 157383191?
The canonical SMILES for CID 157383191 is CC1C(O)CC(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.CCO.CC[B]F.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(OC(C)=O)(C(=O)OC)CC(C)C1C.CC[C@@H](OC(C)=O)[C@@H](C)C1OC(Sc2ccccc2)(C(=O)OC)CC(C)C1C.CO.COC(=O)C1(O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1.ClCCl.FF.
What is the InChIKey of CID 157383191?
The InChIKey is DDCACLYSLBHKRY-NRTNBCOISA-N. The full InChI is InChI=1S/C22H32O5S.C18H30O7.C11H20O8.C10H18O8.C2H5BF.C2H6O.CH2Cl2.CH4O.F2/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18;1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20;1-5-6(13)3-11(17,10(16)18-2)19-9(5)8(15)7(14)4-12;1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11;1-2-3-4;1-2-3;2-1-3;2*1-2/h8-12,14-16,19-20H,7,13H2,1-6H3;10-12,15-16H,8-9H2,1-7H3;5-9,12-15,17H,3-4H2,1-2H3;4-8,11-14,17H,2-3H2,1H3,(H,15,16);2H2,1H3;3H,2H2,1H3;1H2;2H,1H3;/t14?,15?,16-,19-,20?,22?;10?,11?,12-,15-,16?,18?;5?,6?,7-,8-,9?,11?;4?,5?,6-,7-,8?,10?;;;;;/m1111...../s1.
What are the key properties of CID 157383191?
CID 157383191 has a molecular weight of 1573.42 g/mol, XLogP of 4.63, 22 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157383191 is sourced from PubChem (CID 157383191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).