CID 69133458

C26H38O6 — CID 69133458

IUPAC—
SMILESCOC(=O)/C=C1\CC2C(CC[C@@]3(C)C2CCC32OCCO2)[C@@]2(C)CCC3(CC12)OCCO3
InChIInChI=1S/C26H38O6/c1-23-8-9-25(29-10-11-30-25)16-21(23)17(15-22(27)28-3)14-18-19(23)4-6-24(2)20(18)5-7-26(24)31-12-13-32-26/h15,18-21H,4-14,16H2,1-3H3/b17-15+/t18?,19?,20?,21?,23-,24+/m1/s1
InChIKeySDYTVGARCBELTA-ZQNOEYHYSA-N
MW446.58 g/mol
LogP4.22
Rot. Bonds1

About CID 69133458

CID 69133458 (PubChem CID 69133458) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol.

Molecular Properties

Compound NameCID 69133458
PubChem CID69133458
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name—
SMILESCOC(=O)/C=C1\CC2C(CC[C@@]3(C)C2CCC32OCCO2)[C@@]2(C)CCC3(CC12)OCCO3
InChIInChI=1S/C26H38O6/c1-23-8-9-25(29-10-11-30-25)16-21(23)17(15-22(27)28-3)14-18-19(23)4-6-24(2)20(18)5-7-26(24)31-12-13-32-26/h15,18-21H,4-14,16H2,1-3H3/b17-15+/t18?,19?,20?,21?,23-,24+/m1/s1
InChIKeySDYTVGARCBELTA-ZQNOEYHYSA-N
XLogP4.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 69133458?
The IUPAC name of CID 69133458 (CID 69133458) is not available.
What is the SMILES notation for CID 69133458?
The canonical SMILES for CID 69133458 is COC(=O)/C=C1\CC2C(CC[C@@]3(C)C2CCC32OCCO2)[C@@]2(C)CCC3(CC12)OCCO3.
What is the InChIKey of CID 69133458?
The InChIKey is SDYTVGARCBELTA-ZQNOEYHYSA-N. The full InChI is InChI=1S/C26H38O6/c1-23-8-9-25(29-10-11-30-25)16-21(23)17(15-22(27)28-3)14-18-19(23)4-6-24(2)20(18)5-7-26(24)31-12-13-32-26/h15,18-21H,4-14,16H2,1-3H3/b17-15+/t18?,19?,20?,21?,23-,24+/m1/s1.
What are the key properties of CID 69133458?
CID 69133458 has a molecular weight of 446.58 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69133458 is sourced from PubChem (CID 69133458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).