3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

C28H53N3O4 — CID 22948682

About 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 22948682) has the molecular formula C28H53N3O4 and a molecular weight of 495.75 g/mol. Its IUPAC name is 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 22948682
• Molecular Formula: C28H53N3O4
• Molecular Weight: 495.75 g/mol
• Exact Mass: 495.40
• IUPAC Name: 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC12CCC(OCCCN)CC1CC(OCCCN)C1C2CC(OCCCN)C2(C)C(O)CCC12
• InChI: InChI=1S/C28H53N3O4/c1-27-9-8-20(33-13-3-10-29)16-19(27)17-23(34-14-4-11-30)26-21-6-7-24(32)28(21,2)25(18-22(26)27)35-15-5-12-31/h19-26,32H,3-18,29-31H2,1-2H3
• InChIKey: AVNWZLQHCNTTKU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 125.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.75
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 22948682) is 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC12CCC(OCCCN)CC1CC(OCCCN)C1C2CC(OCCCN)C2(C)C(O)CCC12.

What is the InChIKey of 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is AVNWZLQHCNTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O4/c1-27-9-8-20(33-13-3-10-29)16-19(27)17-23(34-14-4-11-30)26-21-6-7-24(32)28(21,2)25(18-22(26)27)35-15-5-12-31/h19-26,32H,3-18,29-31H2,1-2H3.

What are the key properties of 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 495.75 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22948682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).