3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane

C37H81NO — CID 145022139

About 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane

3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane (PubChem CID 145022139) has the molecular formula C37H81NO and a molecular weight of 556.06 g/mol. Its IUPAC name is 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane.

Molecular Properties

• Compound Name: 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
• PubChem CID: 145022139
• Molecular Formula: C37H81NO
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.63
• IUPAC Name: 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
• SMILES: CC.CC.CC.CCC.CCC.CCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CCC21C.NCCCO
• InChI: InChI=1S/C22H38.C3H9NO.2C3H8.3C2H6/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3;4-2-1-3-5;2*1-3-2;3*1-2/h16-20H,4-15H2,1-3H3;5H,1-4H2;2*3H2,1-2H3;3*1-2H3/t16-,17?,18?,19?,20?,21-,22?;;;;;;/m0....../s1
• InChIKey: AMYPTGOXGMQVAB-VLLRBRSJSA-N
• XLogP: 12.07
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane?

The IUPAC name of 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane (CID 145022139) is 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane.

What is the SMILES notation for 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane?

The canonical SMILES for 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane is CC.CC.CC.CCC.CCC.CCC[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CCC21C.NCCCO.

What is the InChIKey of 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane?

The InChIKey is AMYPTGOXGMQVAB-VLLRBRSJSA-N. The full InChI is InChI=1S/C22H38.C3H9NO.2C3H8.3C2H6/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3;4-2-1-3-5;2*1-3-2;3*1-2/h16-20H,4-15H2,1-3H3;5H,1-4H2;2*3H2,1-2H3;3*1-2H3/t16-,17?,18?,19?,20?,21-,22?;;;;;;/m0....../s1.

What are the key properties of 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane?

3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane has a molecular weight of 556.06 g/mol, XLogP of 12.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane is sourced from PubChem (CID 145022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).