(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C33H48N2O3 — CID 87901475

About (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87901475) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 87901475
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1C[C@@](CO)(CCCCCCCCNCc1ccccn1)[C@@H]2O
• InChI: InChI=1S/C33H48N2O3/c1-32-17-15-28-27-14-12-26(37)20-24(27)11-13-29(28)30(32)21-33(23-36,31(32)38)16-7-4-2-3-5-8-18-34-22-25-10-6-9-19-35-25/h6,9-10,12,14,19-20,28-31,34,36-38H,2-5,7-8,11,13,15-18,21-23H2,1H3/t28?,29?,30?,31-,32+,33-/m1/s1
• InChIKey: CBJFDAIOBINAPW-DEMUEZOYSA-N
• XLogP: 6.11
• TPSA: 85.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 87901475) is (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)cc4CCC3C1C[C@@](CO)(CCCCCCCCNCc1ccccn1)[C@@H]2O.

What is the InChIKey of (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is CBJFDAIOBINAPW-DEMUEZOYSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-32-17-15-28-27-14-12-26(37)20-24(27)11-13-29(28)30(32)21-33(23-36,31(32)38)16-7-4-2-3-5-8-18-34-22-25-10-6-9-19-35-25/h6,9-10,12,14,19-20,28-31,34,36-38H,2-5,7-8,11,13,15-18,21-23H2,1H3/t28?,29?,30?,31-,32+,33-/m1/s1.

What are the key properties of (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 520.76 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87901475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).