CID 163952756

C26H29NO4 — CID 163952756

IUPAC—
SMILESCCc1ccc(Cc2c(C)[nH]c3cc4c(cc23)[C@]2(C[C@@H](O)C[C@@]3(C[C@H]3O)O2)OC4)cc1
InChIInChI=1S/C26H29NO4/c1-3-16-4-6-17(7-5-16)8-20-15(2)27-23-9-18-14-30-26(22(18)10-21(20)23)12-19(28)11-25(31-26)13-24(25)29/h4-7,9-10,19,24,27-29H,3,8,11-14H2,1-2H3/t19-,24+,25-,26+/m0/s1
InChIKeySATAEHZLOLYGDB-QNMIOERPSA-N
MW419.52 g/mol
LogP3.99
Rot. Bonds3

About CID 163952756

CID 163952756 (PubChem CID 163952756) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol.

Molecular Properties

Compound NameCID 163952756
PubChem CID163952756
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name—
SMILESCCc1ccc(Cc2c(C)[nH]c3cc4c(cc23)[C@]2(C[C@@H](O)C[C@@]3(C[C@H]3O)O2)OC4)cc1
InChIInChI=1S/C26H29NO4/c1-3-16-4-6-17(7-5-16)8-20-15(2)27-23-9-18-14-30-26(22(18)10-21(20)23)12-19(28)11-25(31-26)13-24(25)29/h4-7,9-10,19,24,27-29H,3,8,11-14H2,1-2H3/t19-,24+,25-,26+/m0/s1
InChIKeySATAEHZLOLYGDB-QNMIOERPSA-N
XLogP3.99
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163952756?
The IUPAC name of CID 163952756 (CID 163952756) is not available.
What is the SMILES notation for CID 163952756?
The canonical SMILES for CID 163952756 is CCc1ccc(Cc2c(C)[nH]c3cc4c(cc23)[C@]2(C[C@@H](O)C[C@@]3(C[C@H]3O)O2)OC4)cc1.
What is the InChIKey of CID 163952756?
The InChIKey is SATAEHZLOLYGDB-QNMIOERPSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-16-4-6-17(7-5-16)8-20-15(2)27-23-9-18-14-30-26(22(18)10-21(20)23)12-19(28)11-25(31-26)13-24(25)29/h4-7,9-10,19,24,27-29H,3,8,11-14H2,1-2H3/t19-,24+,25-,26+/m0/s1.
What are the key properties of CID 163952756?
CID 163952756 has a molecular weight of 419.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163952756 is sourced from PubChem (CID 163952756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).