1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane

C44H118Cl2O2 — CID 162171475

About 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane

1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane (PubChem CID 162171475) has the molecular formula C44H118Cl2O2 and a molecular weight of 750.33 g/mol. Its IUPAC name is 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane.

Molecular Properties

• Compound Name: 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
• PubChem CID: 162171475
• Molecular Formula: C44H118Cl2O2
• Molecular Weight: 750.33 g/mol
• Exact Mass: 748.85
• IUPAC Name: 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C1(C(Cl)Cl)CCC2C3CC=C4CC(CO)CCC4(C)C3CCC21C
• InChI: InChI=1S/C23H34Cl2O2.21CH4/c1-14(27)23(20(24)25)11-8-19-17-5-4-16-12-15(13-26)6-9-21(16,2)18(17)7-10-22(19,23)3;;;;;;;;;;;;;;;;;;;;;/h4,15,17-20,26H,5-13H2,1-3H3;21*1H4
• InChIKey: ZNVUDXPULRTWEZ-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.33
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The IUPAC name of 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane (CID 162171475) is 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane.

What is the SMILES notation for 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The canonical SMILES for 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C1(C(Cl)Cl)CCC2C3CC=C4CC(CO)CCC4(C)C3CCC21C.

What is the InChIKey of 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

The InChIKey is ZNVUDXPULRTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2O2.21CH4/c1-14(27)23(20(24)25)11-8-19-17-5-4-16-12-15(13-26)6-9-21(16,2)18(17)7-10-22(19,23)3;;;;;;;;;;;;;;;;;;;;;/h4,15,17-20,26H,5-13H2,1-3H3;21*1H4.

What are the key properties of 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane?

1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane has a molecular weight of 750.33 g/mol, XLogP of 19.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane is sourced from PubChem (CID 162171475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).