3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine

C26H39NO2 — CID 70045680

About 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine

3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (PubChem CID 70045680) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.

Molecular Properties

• Compound Name: 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
• PubChem CID: 70045680
• Molecular Formula: C26H39NO2
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.30
• IUPAC Name: 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccoc1
• InChI: InChI=1S/C26H39NO2/c1-25-11-8-20(29-14-3-13-27)16-19(25)4-5-21-23-7-6-22(18-10-15-28-17-18)26(23,2)12-9-24(21)25/h10,15-17,20-24H,3-9,11-14,27H2,1-2H3/t20-,21-,22+,23-,24-,25-,26+/m0/s1
• InChIKey: DVEKSTCCXYXGHV-JRRPMJJTSA-N
• XLogP: 6.06
• TPSA: 48.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The IUPAC name of 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (CID 70045680) is 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.

What is the SMILES notation for 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The canonical SMILES for 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccoc1.

What is the InChIKey of 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The InChIKey is DVEKSTCCXYXGHV-JRRPMJJTSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-11-8-20(29-14-3-13-27)16-19(25)4-5-21-23-7-6-22(18-10-15-28-17-18)26(23,2)12-9-24(21)25/h10,15-17,20-24H,3-9,11-14,27H2,1-2H3/t20-,21-,22+,23-,24-,25-,26+/m0/s1.

What are the key properties of 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine has a molecular weight of 397.60 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is sourced from PubChem (CID 70045680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).