CID 159679329

C51H83B4NO8S4 — CID 159679329

IUPAC—
SMILESC.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(=O)N(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(C)(C)O)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1
InChIInChI=1S/C25H39B2NO4S2.C25H40B2O4S2.CH4/c1-24-11-9-21-19(20(24)8-6-17(24)15-30-12-10-23(29)28(3)4)7-5-16-13-18(31-33-26)14-22(32-34-27)25(16,21)2;1-23(2,28)11-12-29-15-17-6-8-20-19-7-5-16-13-18(30-32-26)14-22(31-33-27)25(16,4)21(19)9-10-24(17,20)3;/h5,7,17-18,20-22,26-27H,6,8-15H2,1-4H3;5,7,17-18,20-22,26-28H,6,8-15H2,1-4H3;1H4/t2*17-,18-,20?,21?,22+,24-,25+;/m11./s1/i2*26T,27T;
InChIKeyVGJCRRJZHSWQAL-YKIDAWJRSA-N
MW1017.77 g/mol
LogP9.90
Rot. Bonds22

About CID 159679329

CID 159679329 (PubChem CID 159679329) has the molecular formula C51H83B4NO8S4 and a molecular weight of 1017.77 g/mol.

Molecular Properties

Compound NameCID 159679329
PubChem CID159679329
Molecular FormulaC51H83B4NO8S4
Molecular Weight1017.77 g/mol
Exact Mass1017.57
IUPAC Name—
SMILESC.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(=O)N(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(C)(C)O)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1
InChIInChI=1S/C25H39B2NO4S2.C25H40B2O4S2.CH4/c1-24-11-9-21-19(20(24)8-6-17(24)15-30-12-10-23(29)28(3)4)7-5-16-13-18(31-33-26)14-22(32-34-27)25(16,21)2;1-23(2,28)11-12-29-15-17-6-8-20-19-7-5-16-13-18(30-32-26)14-22(31-33-27)25(16,4)21(19)9-10-24(17,20)3;/h5,7,17-18,20-22,26-27H,6,8-15H2,1-4H3;5,7,17-18,20-22,26-28H,6,8-15H2,1-4H3;1H4/t2*17-,18-,20?,21?,22+,24-,25+;/m11./s1/i2*26T,27T;
InChIKeyVGJCRRJZHSWQAL-YKIDAWJRSA-N
XLogP9.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.77
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159679329?
The IUPAC name of CID 159679329 (CID 159679329) is not available.
What is the SMILES notation for CID 159679329?
The canonical SMILES for CID 159679329 is C.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(=O)N(C)C)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1.[3H][B]SO[C@@H]1CC2=CC=C3C4CC[C@H](COCCC(C)(C)O)[C@@]4(C)CCC3[C@@]2(C)[C@@H](OS[B][3H])C1.
What is the InChIKey of CID 159679329?
The InChIKey is VGJCRRJZHSWQAL-YKIDAWJRSA-N. The full InChI is InChI=1S/C25H39B2NO4S2.C25H40B2O4S2.CH4/c1-24-11-9-21-19(20(24)8-6-17(24)15-30-12-10-23(29)28(3)4)7-5-16-13-18(31-33-26)14-22(32-34-27)25(16,21)2;1-23(2,28)11-12-29-15-17-6-8-20-19-7-5-16-13-18(30-32-26)14-22(31-33-27)25(16,4)21(19)9-10-24(17,20)3;/h5,7,17-18,20-22,26-27H,6,8-15H2,1-4H3;5,7,17-18,20-22,26-28H,6,8-15H2,1-4H3;1H4/t2*17-,18-,20?,21?,22+,24-,25+;/m11./s1/i2*26T,27T;.
What are the key properties of CID 159679329?
CID 159679329 has a molecular weight of 1017.77 g/mol, XLogP of 9.90, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159679329 is sourced from PubChem (CID 159679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).