methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate

C32H52O2 — CID 162957363

About methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate

methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate (PubChem CID 162957363) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate
• PubChem CID: 162957363
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate
• SMILES: C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(C(=O)OC)C(C)(C)C3CCC21C
• InChI: InChI=1S/C32H52O2/c1-20(2)21-12-16-29(5)22(21)14-18-31(7)25(29)10-11-26-30(6)17-13-23(27(33)34-9)28(3,4)24(30)15-19-32(26,31)8/h21-26H,1,10-19H2,2-9H3
• InChIKey: JXXFBLSQWGILMO-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate?

The IUPAC name of methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate (CID 162957363) is methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate.

What is the SMILES notation for methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate?

The canonical SMILES for methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate is C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(C(=O)OC)C(C)(C)C3CCC21C.

What is the InChIKey of methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate?

The InChIKey is JXXFBLSQWGILMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-20(2)21-12-16-29(5)22(21)14-18-31(7)25(29)10-11-26-30(6)17-13-23(27(33)34-9)28(3,4)24(30)15-19-32(26,31)8/h21-26H,1,10-19H2,2-9H3.

What are the key properties of methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate?

methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate has a molecular weight of 468.77 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate is sourced from PubChem (CID 162957363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).