CID 91536237

C26H39NO5 — CID 91536237

IUPAC—
SMILESC=CCONC1=CC2CC3(CC[C@]2(C)[C@H]2CC[C@@]4(C)[C@@H](CCC45OCCO5)[C@H]12)OCCO3
InChIInChI=1S/C26H39NO5/c1-4-11-32-27-21-16-18-17-25(28-12-13-29-25)10-9-23(18,2)19-5-7-24(3)20(22(19)21)6-8-26(24)30-14-15-31-26/h4,16,18-20,22,27H,1,5-15,17H2,2-3H3/t18?,19-,20-,22+,23-,24-/m0/s1
InChIKeySTUPDYNZOOVSBV-OSDNXPJASA-N
MW445.60 g/mol
LogP4.33
Rot. Bonds4

About CID 91536237

CID 91536237 (PubChem CID 91536237) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol.

Molecular Properties

Compound NameCID 91536237
PubChem CID91536237
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name—
SMILESC=CCONC1=CC2CC3(CC[C@]2(C)[C@H]2CC[C@@]4(C)[C@@H](CCC45OCCO5)[C@H]12)OCCO3
InChIInChI=1S/C26H39NO5/c1-4-11-32-27-21-16-18-17-25(28-12-13-29-25)10-9-23(18,2)19-5-7-24(3)20(22(19)21)6-8-26(24)30-14-15-31-26/h4,16,18-20,22,27H,1,5-15,17H2,2-3H3/t18?,19-,20-,22+,23-,24-/m0/s1
InChIKeySTUPDYNZOOVSBV-OSDNXPJASA-N
XLogP4.33
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91536237?
The IUPAC name of CID 91536237 (CID 91536237) is not available.
What is the SMILES notation for CID 91536237?
The canonical SMILES for CID 91536237 is C=CCONC1=CC2CC3(CC[C@]2(C)[C@H]2CC[C@@]4(C)[C@@H](CCC45OCCO5)[C@H]12)OCCO3.
What is the InChIKey of CID 91536237?
The InChIKey is STUPDYNZOOVSBV-OSDNXPJASA-N. The full InChI is InChI=1S/C26H39NO5/c1-4-11-32-27-21-16-18-17-25(28-12-13-29-25)10-9-23(18,2)19-5-7-24(3)20(22(19)21)6-8-26(24)30-14-15-31-26/h4,16,18-20,22,27H,1,5-15,17H2,2-3H3/t18?,19-,20-,22+,23-,24-/m0/s1.
What are the key properties of CID 91536237?
CID 91536237 has a molecular weight of 445.60 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91536237 is sourced from PubChem (CID 91536237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).