CID 11158724

C32H29NO16S5 — CID 11158724

IUPAC—
SMILESCCn1c2c(c3c1C1(SC(C(=O)OC)=C(C(=O)OC)S1)C(C(=O)OC)=C3C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)C21SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C32H29NO16S5/c1-10-33-21-12(11(23(34)42-2)13(24(35)43-3)31(21)51-17(27(38)46-6)18(52-31)28(39)47-7)15-22(33)32(14(25(36)44-4)16(50-15)26(37)45-5)53-19(29(40)48-8)20(54-32)30(41)49-9/h10H2,1-9H3
InChIKeyVZGPBQIPQZJMDB-UHFFFAOYSA-N
MW843.91 g/mol
LogP2.71
Rot. Bonds9

About CID 11158724

CID 11158724 (PubChem CID 11158724) has the molecular formula C32H29NO16S5 and a molecular weight of 843.91 g/mol.

Molecular Properties

Compound NameCID 11158724
PubChem CID11158724
Molecular FormulaC32H29NO16S5
Molecular Weight843.91 g/mol
Exact Mass843.01
IUPAC Name—
SMILESCCn1c2c(c3c1C1(SC(C(=O)OC)=C(C(=O)OC)S1)C(C(=O)OC)=C3C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)C21SC(C(=O)OC)=C(C(=O)OC)S1
InChIInChI=1S/C32H29NO16S5/c1-10-33-21-12(11(23(34)42-2)13(24(35)43-3)31(21)51-17(27(38)46-6)18(52-31)28(39)47-7)15-22(33)32(14(25(36)44-4)16(50-15)26(37)45-5)53-19(29(40)48-8)20(54-32)30(41)49-9/h10H2,1-9H3
InChIKeyVZGPBQIPQZJMDB-UHFFFAOYSA-N
XLogP2.71
TPSA215.33 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.91
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze CID 11158724 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 11158724?
The IUPAC name of CID 11158724 (CID 11158724) is not available.
What is the SMILES notation for CID 11158724?
The canonical SMILES for CID 11158724 is CCn1c2c(c3c1C1(SC(C(=O)OC)=C(C(=O)OC)S1)C(C(=O)OC)=C3C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)C21SC(C(=O)OC)=C(C(=O)OC)S1.
What is the InChIKey of CID 11158724?
The InChIKey is VZGPBQIPQZJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO16S5/c1-10-33-21-12(11(23(34)42-2)13(24(35)43-3)31(21)51-17(27(38)46-6)18(52-31)28(39)47-7)15-22(33)32(14(25(36)44-4)16(50-15)26(37)45-5)53-19(29(40)48-8)20(54-32)30(41)49-9/h10H2,1-9H3.
What are the key properties of CID 11158724?
CID 11158724 has a molecular weight of 843.91 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11158724 is sourced from PubChem (CID 11158724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).