CID 157312816

C83H71B18F4O27S3-3 — CID 157312816

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c2)c(C[B])c1
InChIInChI=1S/C29H28B6F2O9S.C29H22B6F2O9S.C25H24B6O9S/c2*30-8-15-1-20(10-32)24(21(2-15)11-33)45-27(39)18-5-17(26(38)44-14-29(36,37)47(41,42)43)6-19(7-18)28(40)46-25-22(12-34)3-16(9-31)4-23(25)13-35;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31/h1-4,17-19H,5-14H2,(H,41,42,43);1-7H,8-14H2,(H,41,42,43);4-7H,2-3,8-13H2,1H3,(H,35,36,37)/p-3
InChIKeyWVNATIXPCNGGTD-UHFFFAOYSA-K
MW1867.26 g/mol
LogP1.66
Rot. Bonds42

About CID 157312816

CID 157312816 (PubChem CID 157312816) has the molecular formula C83H71B18F4O27S3-3 and a molecular weight of 1867.26 g/mol.

Molecular Properties

Compound NameCID 157312816
PubChem CID157312816
Molecular FormulaC83H71B18F4O27S3-3
Molecular Weight1867.26 g/mol
Exact Mass1869.50
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c2)c(C[B])c1
InChIInChI=1S/C29H28B6F2O9S.C29H22B6F2O9S.C25H24B6O9S/c2*30-8-15-1-20(10-32)24(21(2-15)11-33)45-27(39)18-5-17(26(38)44-14-29(36,37)47(41,42)43)6-19(7-18)28(40)46-25-22(12-34)3-16(9-31)4-23(25)13-35;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31/h1-4,17-19H,5-14H2,(H,41,42,43);1-7H,8-14H2,(H,41,42,43);4-7H,2-3,8-13H2,1H3,(H,35,36,37)/p-3
InChIKeyWVNATIXPCNGGTD-UHFFFAOYSA-K
XLogP1.66
TPSA408.30 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001867.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 157312816 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157312816?
The IUPAC name of CID 157312816 (CID 157312816) is not available.
What is the SMILES notation for CID 157312816?
The canonical SMILES for CID 157312816 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c2)c(C[B])c1.
What is the InChIKey of CID 157312816?
The InChIKey is WVNATIXPCNGGTD-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H28B6F2O9S.C29H22B6F2O9S.C25H24B6O9S/c2*30-8-15-1-20(10-32)24(21(2-15)11-33)45-27(39)18-5-17(26(38)44-14-29(36,37)47(41,42)43)6-19(7-18)28(40)46-25-22(12-34)3-16(9-31)4-23(25)13-35;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31/h1-4,17-19H,5-14H2,(H,41,42,43);1-7H,8-14H2,(H,41,42,43);4-7H,2-3,8-13H2,1H3,(H,35,36,37)/p-3.
What are the key properties of CID 157312816?
CID 157312816 has a molecular weight of 1867.26 g/mol, XLogP of 1.66, 42 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157312816 is sourced from PubChem (CID 157312816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).