3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid

C22H32O2 — CID 90333834

IUPAC3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
SMILESO=C(O)C1=CCC2C1CCC1C2CCC2C3CCCCC3CCC21
InChIInChI=1S/C22H32O2/c23-22(24)21-12-11-19-18-8-7-15-14-4-2-1-3-13(14)5-6-16(15)17(18)9-10-20(19)21/h12-20H,1-11H2,(H,23,24)
InChIKeySILZQLPHOVYNQX-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.29
Rot. Bonds1

About 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid

3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid (PubChem CID 90333834) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid.

Molecular Properties

Compound Name3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
PubChem CID90333834
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
SMILESO=C(O)C1=CCC2C1CCC1C2CCC2C3CCCCC3CCC21
InChIInChI=1S/C22H32O2/c23-22(24)21-12-11-19-18-8-7-15-14-4-2-1-3-13(14)5-6-16(15)17(18)9-10-20(19)21/h12-20H,1-11H2,(H,23,24)
InChIKeySILZQLPHOVYNQX-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid?
The IUPAC name of 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid (CID 90333834) is 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid.
What is the SMILES notation for 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid?
The canonical SMILES for 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid is O=C(O)C1=CCC2C1CCC1C2CCC2C3CCCCC3CCC21.
What is the InChIKey of 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid?
The InChIKey is SILZQLPHOVYNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c23-22(24)21-12-11-19-18-8-7-15-14-4-2-1-3-13(14)5-6-16(15)17(18)9-10-20(19)21/h12-20H,1-11H2,(H,23,24).
What are the key properties of 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid?
3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid has a molecular weight of 328.50 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid is sourced from PubChem (CID 90333834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).