17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C43H63NO5 — CID 162981709

About 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162981709) has the molecular formula C43H63NO5 and a molecular weight of 673.98 g/mol. Its IUPAC name is 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 162981709
• Molecular Formula: C43H63NO5
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.47
• IUPAC Name: 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: CNCc1cc(O)cc(C2CC3(C)C(CCC4(C)C3CCC3=C(C(CC(O)C5OC5(C)C)C5CCCCC5)C(=O)CC34C)C(C)(C)C2=O)c1
• InChI: InChI=1S/C43H63NO5/c1-39(2)34-16-17-42(6)35(41(34,5)22-30(37(39)48)27-18-25(24-44-8)19-28(45)20-27)15-14-31-36(33(47)23-43(31,42)7)29(26-12-10-9-11-13-26)21-32(46)38-40(3,4)49-38/h18-20,26,29-30,32,34-35,38,44-46H,9-17,21-24H2,1-8H3
• InChIKey: VOZOBHQEKWPNKL-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 99.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162981709) is 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CNCc1cc(O)cc(C2CC3(C)C(CCC4(C)C3CCC3=C(C(CC(O)C5OC5(C)C)C5CCCCC5)C(=O)CC34C)C(C)(C)C2=O)c1.

What is the InChIKey of 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is VOZOBHQEKWPNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63NO5/c1-39(2)34-16-17-42(6)35(41(34,5)22-30(37(39)48)27-18-25(24-44-8)19-28(45)20-27)15-14-31-36(33(47)23-43(31,42)7)29(26-12-10-9-11-13-26)21-32(46)38-40(3,4)49-38/h18-20,26,29-30,32,34-35,38,44-46H,9-17,21-24H2,1-8H3.

What are the key properties of 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 673.98 g/mol, XLogP of 8.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[1-cyclohexyl-3-(3,3-dimethyloxiran-2-yl)-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).