CID 10030978

C32H44O7S — CID 10030978

IUPAC—
SMILESCc1ccc(S(=O)(=O)OCCC[C@]23CCC4(CC2=CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)OCCO4)cc1
InChIInChI=1S/C32H44O7S/c1-23-4-7-25(8-5-23)40(33,34)39-17-3-12-30-15-16-31(35-18-19-36-31)22-24(30)6-9-26-27-11-14-32(37-20-21-38-32)29(27,2)13-10-28(26)30/h4-8,26-28H,3,9-22H2,1-2H3/t26-,27-,28-,29-,30-/m0/s1
InChIKeyQOAGPSBPMKCPJW-IIZANFQQSA-N
MW572.76 g/mol
LogP5.91
Rot. Bonds6

About CID 10030978

CID 10030978 (PubChem CID 10030978) has the molecular formula C32H44O7S and a molecular weight of 572.76 g/mol.

Molecular Properties

Compound NameCID 10030978
PubChem CID10030978
Molecular FormulaC32H44O7S
Molecular Weight572.76 g/mol
Exact Mass572.28
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)OCCC[C@]23CCC4(CC2=CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)OCCO4)cc1
InChIInChI=1S/C32H44O7S/c1-23-4-7-25(8-5-23)40(33,34)39-17-3-12-30-15-16-31(35-18-19-36-31)22-24(30)6-9-26-27-11-14-32(37-20-21-38-32)29(27,2)13-10-28(26)30/h4-8,26-28H,3,9-22H2,1-2H3/t26-,27-,28-,29-,30-/m0/s1
InChIKeyQOAGPSBPMKCPJW-IIZANFQQSA-N
XLogP5.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10030978?
The IUPAC name of CID 10030978 (CID 10030978) is not available.
What is the SMILES notation for CID 10030978?
The canonical SMILES for CID 10030978 is Cc1ccc(S(=O)(=O)OCCC[C@]23CCC4(CC2=CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC32OCCO2)OCCO4)cc1.
What is the InChIKey of CID 10030978?
The InChIKey is QOAGPSBPMKCPJW-IIZANFQQSA-N. The full InChI is InChI=1S/C32H44O7S/c1-23-4-7-25(8-5-23)40(33,34)39-17-3-12-30-15-16-31(35-18-19-36-31)22-24(30)6-9-26-27-11-14-32(37-20-21-38-32)29(27,2)13-10-28(26)30/h4-8,26-28H,3,9-22H2,1-2H3/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of CID 10030978?
CID 10030978 has a molecular weight of 572.76 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10030978 is sourced from PubChem (CID 10030978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).