CID 91064608

C26H32O3 — CID 91064608

IUPAC—
SMILESCC12C3=CCC4(C)C(CCC45CCC(=O)O5)C3CC3(CC3)C1=CC(=O)C1CCC12
InChIInChI=1S/C26H32O3/c1-23-8-5-19-16(17(23)6-9-26(23)10-7-22(28)29-26)14-25(11-12-25)21-13-20(27)15-3-4-18(15)24(19,21)2/h5,13,15-18H,3-4,6-12,14H2,1-2H3
InChIKeyAJIGZGQGKKZMTL-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.15
Rot. Bonds

About CID 91064608

CID 91064608 (PubChem CID 91064608) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol.

Molecular Properties

Compound NameCID 91064608
PubChem CID91064608
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name—
SMILESCC12C3=CCC4(C)C(CCC45CCC(=O)O5)C3CC3(CC3)C1=CC(=O)C1CCC12
InChIInChI=1S/C26H32O3/c1-23-8-5-19-16(17(23)6-9-26(23)10-7-22(28)29-26)14-25(11-12-25)21-13-20(27)15-3-4-18(15)24(19,21)2/h5,13,15-18H,3-4,6-12,14H2,1-2H3
InChIKeyAJIGZGQGKKZMTL-UHFFFAOYSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 91284351
CID 91284351
CID 46241821
CID 46241821
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251

Frequently Asked Questions

What is the IUPAC name of CID 91064608?
The IUPAC name of CID 91064608 (CID 91064608) is not available.
What is the SMILES notation for CID 91064608?
The canonical SMILES for CID 91064608 is CC12C3=CCC4(C)C(CCC45CCC(=O)O5)C3CC3(CC3)C1=CC(=O)C1CCC12.
What is the InChIKey of CID 91064608?
The InChIKey is AJIGZGQGKKZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-23-8-5-19-16(17(23)6-9-26(23)10-7-22(28)29-26)14-25(11-12-25)21-13-20(27)15-3-4-18(15)24(19,21)2/h5,13,15-18H,3-4,6-12,14H2,1-2H3.
What are the key properties of CID 91064608?
CID 91064608 has a molecular weight of 392.54 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91064608 is sourced from PubChem (CID 91064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).