(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H37NO — CID 46942558

About (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46942558) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 46942558
• Molecular Formula: C26H37NO
• Molecular Weight: 379.59 g/mol
• Exact Mass: 379.29
• IUPAC Name: (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCc1ccccc1
• InChI: InChI=1S/C26H37NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-8,20-24,27-28H,9-17H2,1-2H3/t20-,21?,22?,23?,24-,25-,26-/m0/s1
• InChIKey: WKESNZWWRRAZMW-QLQLFKNVSA-N
• XLogP: 5.47
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46942558) is (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2NCc1ccccc1.

What is the InChIKey of (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is WKESNZWWRRAZMW-QLQLFKNVSA-N. The full InChI is InChI=1S/C26H37NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-8,20-24,27-28H,9-17H2,1-2H3/t20-,21?,22?,23?,24-,25-,26-/m0/s1.

What are the key properties of (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 379.59 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).