4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene

C49H86FNO2 — CID 144944723

About 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene

4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene (PubChem CID 144944723) has the molecular formula C49H86FNO2 and a molecular weight of 740.23 g/mol. Its IUPAC name is 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene
• PubChem CID: 144944723
• Molecular Formula: C49H86FNO2
• Molecular Weight: 740.23 g/mol
• Exact Mass: 739.66
• IUPAC Name: 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene
• SMILES: C=C(C)C.CC.CCCC(O)(CCC)CCNC12CCC[C@@H]1C1CCC3C(C)(CCC4C(C)(C)C(C5=CC[C@@](CF)(CCO)CC5)=CCC43C)C1CC2
• InChI: InChI=1S/C43H72FNO2.C4H8.C2H6/c1-7-18-42(47,19-8-2)26-28-45-43-20-9-10-35(43)32-11-12-37-39(5,34(32)16-25-43)22-17-36-38(3,4)33(15-21-40(36,37)6)31-13-23-41(30-44,24-14-31)27-29-46;1-4(2)3;1-2/h13,15,32,34-37,45-47H,7-12,14,16-30H2,1-6H3;1H2,2-3H3;1-2H3/t32?,34?,35-,36?,37?,39?,40?,41+,43?;;/m1../s1
• InChIKey: GCQYBQCZNCAYSJ-KSQOPSIVSA-N
• XLogP: 13.11
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.23
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene?

The IUPAC name of 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene (CID 144944723) is 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene.

What is the SMILES notation for 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene?

The canonical SMILES for 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene is C=C(C)C.CC.CCCC(O)(CCC)CCNC12CCC[C@@H]1C1CCC3C(C)(CCC4C(C)(C)C(C5=CC[C@@](CF)(CCO)CC5)=CCC43C)C1CC2.

What is the InChIKey of 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene?

The InChIKey is GCQYBQCZNCAYSJ-KSQOPSIVSA-N. The full InChI is InChI=1S/C43H72FNO2.C4H8.C2H6/c1-7-18-42(47,19-8-2)26-28-45-43-20-9-10-35(43)32-11-12-37-39(5,34(32)16-25-43)22-17-36-38(3,4)33(15-21-40(36,37)6)31-13-23-41(30-44,24-14-31)27-29-46;1-4(2)3;1-2/h13,15,32,34-37,45-47H,7-12,14,16-30H2,1-6H3;1H2,2-3H3;1-2H3/t32?,34?,35-,36?,37?,39?,40?,41+,43?;;/m1../s1.

What are the key properties of 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene?

4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene has a molecular weight of 740.23 g/mol, XLogP of 13.11, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(13bR)-9-[(4R)-4-(fluoromethyl)-4-(2-hydroxyethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]ethyl]heptan-4-ol;ethane;2-methylprop-1-ene is sourced from PubChem (CID 144944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).