(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C27H35NO2 — CID 71524248

About (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 71524248) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 71524248
• Molecular Formula: C27H35NO2
• Molecular Weight: 405.58 g/mol
• Exact Mass: 405.27
• IUPAC Name: (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCc1ccc(NCc2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc1
• InChI: InChI=1S/C27H35NO2/c1-3-17-4-7-20(8-5-17)28-16-19-14-23-18(15-25(19)29)6-9-22-21(23)12-13-27(2)24(22)10-11-26(27)30/h4-5,7-8,14-15,21-22,24,26,28-30H,3,6,9-13,16H2,1-2H3/t21-,22+,24-,26-,27-/m0/s1
• InChIKey: JSAPAUZJSQQOSL-NVDNSKCLSA-N
• XLogP: 5.78
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 71524248) is (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCc1ccc(NCc2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc1.

What is the InChIKey of (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is JSAPAUZJSQQOSL-NVDNSKCLSA-N. The full InChI is InChI=1S/C27H35NO2/c1-3-17-4-7-20(8-5-17)28-16-19-14-23-18(15-25(19)29)6-9-22-21(23)12-13-27(2)24(22)10-11-26(27)30/h4-5,7-8,14-15,21-22,24,26,28-30H,3,6,9-13,16H2,1-2H3/t21-,22+,24-,26-,27-/m0/s1.

What are the key properties of (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 405.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 71524248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).