[(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne

C31H53NO2 — CID 143591267

About [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne

[(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne (PubChem CID 143591267) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne.

Molecular Properties

• Compound Name: [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne
• PubChem CID: 143591267
• Molecular Formula: C31H53NO2
• Molecular Weight: 471.77 g/mol
• Exact Mass: 471.41
• IUPAC Name: [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne
• SMILES: C#CC.CCCC1C2CCC3C4(C)CCC(N=O)C(C)(C)C4CCC3(C)[C@]2(C)CCC1(C)CO
• InChI: InChI=1S/C28H49NO2.C3H4/c1-8-9-19-20-10-11-22-26(5)14-13-23(29-31)24(2,3)21(26)12-15-28(22,7)27(20,6)17-16-25(19,4)18-30;1-3-2/h19-23,30H,8-18H2,1-7H3;1H,2H3/t19?,20?,21?,22?,23?,25?,26?,27-,28?;/m1./s1
• InChIKey: OGWSDQJKDIHPCS-MGPFLXIISA-N
• XLogP: 8.24
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne?

The IUPAC name of [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne (CID 143591267) is [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne.

What is the SMILES notation for [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne?

The canonical SMILES for [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne is C#CC.CCCC1C2CCC3C4(C)CCC(N=O)C(C)(C)C4CCC3(C)[C@]2(C)CCC1(C)CO.

What is the InChIKey of [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne?

The InChIKey is OGWSDQJKDIHPCS-MGPFLXIISA-N. The full InChI is InChI=1S/C28H49NO2.C3H4/c1-8-9-19-20-10-11-22-26(5)14-13-23(29-31)24(2,3)21(26)12-15-28(22,7)27(20,6)17-16-25(19,4)18-30;1-3-2/h19-23,30H,8-18H2,1-7H3;1H,2H3/t19?,20?,21?,22?,23?,25?,26?,27-,28?;/m1./s1.

What are the key properties of [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne?

[(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne has a molecular weight of 471.77 g/mol, XLogP of 8.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-2,4a,4b,7,7,10a-hexamethyl-8-nitroso-1-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]methanol;prop-1-yne is sourced from PubChem (CID 143591267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).