2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde

C32H50O2 — CID 59876720

About 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde

2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde (PubChem CID 59876720) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde
• PubChem CID: 59876720
• Molecular Formula: C32H50O2
• Molecular Weight: 466.75 g/mol
• Exact Mass: 466.38
• IUPAC Name: 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde
• SMILES: C=C(C)C1CCC2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(C(=O)C=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C32H50O2/c1-20(2)21-11-14-29(5)17-18-31(7)23(27(21)29)9-10-26-30(6)15-12-22(24(34)19-33)28(3,4)25(30)13-16-32(26,31)8/h19,21-23,25-27H,1,9-18H2,2-8H3/t21?,22?,23?,25?,26?,27?,29?,30-,31+,32+/m0/s1
• InChIKey: PQUYLBJGSOTEEF-IATZSESISA-N
• XLogP: 8.05
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.75
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde (CID 59876720) is 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde is C=C(C)C1CCC2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(C(=O)C=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde?

The InChIKey is PQUYLBJGSOTEEF-IATZSESISA-N. The full InChI is InChI=1S/C32H50O2/c1-20(2)21-11-14-29(5)17-18-31(7)23(27(21)29)9-10-26-30(6)15-12-22(24(34)19-33)28(3,4)25(30)13-16-32(26,31)8/h19,21-23,25-27H,1,9-18H2,2-8H3/t21?,22?,23?,25?,26?,27?,29?,30-,31+,32+/m0/s1.

What are the key properties of 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde?

2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde has a molecular weight of 466.75 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 59876720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).