CID 157315323

C68H67B12O23S3-3 — CID 157315323

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C29H24B6O9S.C20H23B3O7S.C19H23B3O7S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-9H,1-2,10-15H2,(H,39,40,41);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-3
InChIKeyLEFVQZVOAMILPN-UHFFFAOYSA-K
MW1478.21 g/mol
LogP1.69
Rot. Bonds32

About CID 157315323

CID 157315323 (PubChem CID 157315323) has the molecular formula C68H67B12O23S3-3 and a molecular weight of 1478.21 g/mol.

Molecular Properties

Compound NameCID 157315323
PubChem CID157315323
Molecular FormulaC68H67B12O23S3-3
Molecular Weight1478.21 g/mol
Exact Mass1479.44
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C29H24B6O9S.C20H23B3O7S.C19H23B3O7S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-9H,1-2,10-15H2,(H,39,40,41);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-3
InChIKeyLEFVQZVOAMILPN-UHFFFAOYSA-K
XLogP1.69
TPSA355.70 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

CID 159881912
CID 159881912
CID 157086880
CID 157086880
2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
CID 159121377
CID 159121377
CID 157320836
CID 157320836
CID 161363987
CID 161363987
CID 157279900
CID 157279900
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 167653424
CID 158591786
CID 158591786
CID 163873552
CID 163873552
1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
CID 160892101
CID 159621966
CID 159621966

Frequently Asked Questions

What is the IUPAC name of CID 157315323?
The IUPAC name of CID 157315323 (CID 157315323) is not available.
What is the SMILES notation for CID 157315323?
The canonical SMILES for CID 157315323 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1.
What is the InChIKey of CID 157315323?
The InChIKey is LEFVQZVOAMILPN-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H24B6O9S.C20H23B3O7S.C19H23B3O7S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-9H,1-2,10-15H2,(H,39,40,41);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-3.
What are the key properties of CID 157315323?
CID 157315323 has a molecular weight of 1478.21 g/mol, XLogP of 1.69, 32 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157315323 is sourced from PubChem (CID 157315323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).