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

C32H52 — CID 143669163

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

(3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (PubChem CID 143669163) has the molecular formula C32H52 and a molecular weight of 436.77 g/mol. Its IUPAC name is (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• PubChem CID: 143669163
• Molecular Formula: C32H52
• Molecular Weight: 436.77 g/mol
• Exact Mass: 436.41
• IUPAC Name: (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• SMILES: C=CCC1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4CCC[C@]4(C(=C)C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H52/c1-9-11-23-15-18-29(6)26(28(23,4)5)16-19-31(8)27(29)14-13-24-25-12-10-17-32(25,22(2)3)21-20-30(24,31)7/h9,23-27H,1-2,10-21H2,3-8H3/t23?,24-,25?,26?,27?,29+,30-,31-,32-/m1/s1
• InChIKey: LQXGAAIGABLRLU-RISZQFRTSA-N
• XLogP: 9.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.77
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (CID 143669163) is (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

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

The canonical SMILES for (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is C=CCC1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4CCC[C@]4(C(=C)C)CC[C@]23C)C1(C)C.

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

The InChIKey is LQXGAAIGABLRLU-RISZQFRTSA-N. The full InChI is InChI=1S/C32H52/c1-9-11-23-15-18-29(6)26(28(23,4)5)16-19-31(8)27(29)14-13-24-25-12-10-17-32(25,22(2)3)21-20-30(24,31)7/h9,23-27H,1-2,10-21H2,3-8H3/t23?,24-,25?,26?,27?,29+,30-,31-,32-/m1/s1.

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

(3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene has a molecular weight of 436.77 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 143669163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).