(4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene

C32H55NO — CID 143591383

About (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene

(4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene (PubChem CID 143591383) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene.

Molecular Properties

• Compound Name: (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene
• PubChem CID: 143591383
• Molecular Formula: C32H55NO
• Molecular Weight: 469.80 g/mol
• Exact Mass: 469.43
• IUPAC Name: (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene
• SMILES: C=C(C)C(CC)C1C2CCC3C4(C)CCC(N=O)C(C)(C)C4CCC3(C)[C@]2(C)CCC1(C)CC
• InChI: InChI=1S/C32H55NO/c1-11-22(21(3)4)27-23-13-14-25-30(8)17-16-26(33-34)28(5,6)24(30)15-18-32(25,10)31(23,9)20-19-29(27,7)12-2/h22-27H,3,11-20H2,1-2,4-10H3/t22?,23?,24?,25?,26?,27?,29?,30?,31-,32?/m1/s1
• InChIKey: LFVMWTYPUAMLIQ-SNPVUBSUSA-N
• XLogP: 9.83
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	9.83
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 (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene?

The IUPAC name of (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene (CID 143591383) is (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene.

What is the SMILES notation for (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene?

The canonical SMILES for (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene is C=C(C)C(CC)C1C2CCC3C4(C)CCC(N=O)C(C)(C)C4CCC3(C)[C@]2(C)CCC1(C)CC.

What is the InChIKey of (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene?

The InChIKey is LFVMWTYPUAMLIQ-SNPVUBSUSA-N. The full InChI is InChI=1S/C32H55NO/c1-11-22(21(3)4)27-23-13-14-25-30(8)17-16-26(33-34)28(5,6)24(30)15-18-32(25,10)31(23,9)20-19-29(27,7)12-2/h22-27H,3,11-20H2,1-2,4-10H3/t22?,23?,24?,25?,26?,27?,29?,30?,31-,32?/m1/s1.

What are the key properties of (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene?

(4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene has a molecular weight of 469.80 g/mol, XLogP of 9.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-2-ethyl-2,4a,4b,7,7,10a-hexamethyl-1-(2-methylpent-1-en-3-yl)-8-nitroso-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene is sourced from PubChem (CID 143591383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).