13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C29H46N2O2 — CID 177015225

About 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 177015225) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 177015225
• Molecular Formula: C29H46N2O2
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.36
• IUPAC Name: 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: CNC(C)CC1CC(NCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)C1
• InChI: InChI=1S/C29H46N2O2/c1-18(30-3)13-19-14-22(15-19)31-12-4-5-20-16-21-17-23(32)6-7-24(21)25-10-11-29(2)26(28(20)25)8-9-27(29)33/h6-7,17-20,22,25-28,30-33H,4-5,8-16H2,1-3H3
• InChIKey: XBIFRKQRRAAPME-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 64.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 177015225) is 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CNC(C)CC1CC(NCCCC2Cc3cc(O)ccc3C3CCC4(C)C(O)CCC4C23)C1.

What is the InChIKey of 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is XBIFRKQRRAAPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-18(30-3)13-19-14-22(15-19)31-12-4-5-20-16-21-17-23(32)6-7-24(21)25-10-11-29(2)26(28(20)25)8-9-27(29)33/h6-7,17-20,22,25-28,30-33H,4-5,8-16H2,1-3H3.

What are the key properties of 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 454.70 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 177015225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).