N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine

C23H35N2O3P — CID 15858978

About N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine

N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine (PubChem CID 15858978) has the molecular formula C23H35N2O3P and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine.

Molecular Properties

• Compound Name: N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine
• PubChem CID: 15858978
• Molecular Formula: C23H35N2O3P
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.24
• IUPAC Name: N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OP(=O)(N(C)C)N(C)C)=CC[C@@H]12
• InChI: InChI=1S/C23H35N2O3P/c1-23-14-13-19-18-10-8-17(27-6)15-16(18)7-9-20(19)21(23)11-12-22(23)28-29(26,24(2)3)25(4)5/h8,10,12,15,19-21H,7,9,11,13-14H2,1-6H3/t19-,20-,21+,23+/m1/s1
• InChIKey: HWXJDYCRRWNLMI-JFYQVNSESA-N
• XLogP: 5.29
• TPSA: 42.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine?

The IUPAC name of N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine (CID 15858978) is N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine.

What is the SMILES notation for N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine?

The canonical SMILES for N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OP(=O)(N(C)C)N(C)C)=CC[C@@H]12.

What is the InChIKey of N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine?

The InChIKey is HWXJDYCRRWNLMI-JFYQVNSESA-N. The full InChI is InChI=1S/C23H35N2O3P/c1-23-14-13-19-18-10-8-17(27-6)15-16(18)7-9-20(19)21(23)11-12-22(23)28-29(26,24(2)3)25(4)5/h8,10,12,15,19-21H,7,9,11,13-14H2,1-6H3/t19-,20-,21+,23+/m1/s1.

What are the key properties of N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine?

N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine has a molecular weight of 418.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 15858978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).