5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate

C32H52O5 — CID 144917756

About 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate

5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate (PubChem CID 144917756) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate.

Molecular Properties

• Compound Name: 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate
• PubChem CID: 144917756
• Molecular Formula: C32H52O5
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.38
• IUPAC Name: 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate
• SMILES: CC1CCCC2(C)C1CCC1(C)C3CCC4(C(=O)O)CCCC4C3CCC21.CCCC(=O)OCC1CO1
• InChI: InChI=1S/C25H40O2.C7H12O3/c1-16-6-4-12-23(2)18(16)10-14-24(3)19-11-15-25(22(26)27)13-5-7-20(25)17(19)8-9-21(23)24;1-2-3-7(8)10-5-6-4-9-6/h16-21H,4-15H2,1-3H3,(H,26,27);6H,2-5H2,1H3
• InChIKey: IQSZDDKFMILWQX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate?

The IUPAC name of 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate (CID 144917756) is 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate.

What is the SMILES notation for 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate?

The canonical SMILES for 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate is CC1CCCC2(C)C1CCC1(C)C3CCC4(C(=O)O)CCCC4C3CCC21.CCCC(=O)OCC1CO1.

What is the InChIKey of 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate?

The InChIKey is IQSZDDKFMILWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2.C7H12O3/c1-16-6-4-12-23(2)18(16)10-14-24(3)19-11-15-25(22(26)27)13-5-7-20(25)17(19)8-9-21(23)24;1-2-3-7(8)10-5-6-4-9-6/h16-21H,4-15H2,1-3H3,(H,26,27);6H,2-5H2,1H3.

What are the key properties of 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate?

5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate has a molecular weight of 516.76 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;oxiran-2-ylmethyl butanoate is sourced from PubChem (CID 144917756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).