3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline

C49H62N2O2 — CID 139386070

About 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline

3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline (PubChem CID 139386070) has the molecular formula C49H62N2O2 and a molecular weight of 711.05 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline
• PubChem CID: 139386070
• Molecular Formula: C49H62N2O2
• Molecular Weight: 711.05 g/mol
• Exact Mass: 710.48
• IUPAC Name: 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline
• SMILES: CCCCC(C)C1CCC2C3CCC4CC(c5cccc(Oc6cccc(N)c6)c5)(c5cccc(Oc6cccc(N)c6)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C49H62N2O2/c1-5-6-11-33(2)44-22-23-45-43-21-20-36-32-49(27-26-47(36,3)46(43)24-25-48(44,45)4,34-12-7-16-39(28-34)52-41-18-9-14-37(50)30-41)35-13-8-17-40(29-35)53-42-19-10-15-38(51)31-42/h7-10,12-19,28-31,33,36,43-46H,5-6,11,20-27,32,50-51H2,1-4H3
• InChIKey: SKVMGJJIAWEALL-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.05
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline?

The IUPAC name of 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline (CID 139386070) is 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline.

What is the SMILES notation for 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline?

The canonical SMILES for 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline is CCCCC(C)C1CCC2C3CCC4CC(c5cccc(Oc6cccc(N)c6)c5)(c5cccc(Oc6cccc(N)c6)c5)CCC4(C)C3CCC12C.

What is the InChIKey of 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline?

The InChIKey is SKVMGJJIAWEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O2/c1-5-6-11-33(2)44-22-23-45-43-21-20-36-32-49(27-26-47(36,3)46(43)24-25-48(44,45)4,34-12-7-16-39(28-34)52-41-18-9-14-37(50)30-41)35-13-8-17-40(29-35)53-42-19-10-15-38(51)31-42/h7-10,12-19,28-31,33,36,43-46H,5-6,11,20-27,32,50-51H2,1-4H3.

What are the key properties of 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline?

3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline has a molecular weight of 711.05 g/mol, XLogP of 13.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline is sourced from PubChem (CID 139386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).