4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene

C45H73FN2O4 — CID 144944596

About 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene

4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene (PubChem CID 144944596) has the molecular formula C45H73FN2O4 and a molecular weight of 725.09 g/mol. Its IUPAC name is 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene.

Molecular Properties

• Compound Name: 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene
• PubChem CID: 144944596
• Molecular Formula: C45H73FN2O4
• Molecular Weight: 725.09 g/mol
• Exact Mass: 724.56
• IUPAC Name: 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene
• SMILES: C=CC.CC(=O)N1CCC(O)(CCNC23CCCC2C2CCC4C5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)C5CCC4(C)[C@]2(C)CC3)CC1.CF
• InChI: InChI=1S/C41H64N2O4.C3H6.CH3F/c1-27-31(29-8-10-30(11-9-29)36(45)46)14-17-37(3)32(27)15-18-39(5)35(37)13-12-33-34-7-6-16-41(34,20-19-38(33,39)4)42-24-21-40(47)22-25-43(26-23-40)28(2)44;1-3-2;1-2/h8,14,27,30,32-35,42,47H,6-7,9-13,15-26H2,1-5H3,(H,45,46);3H,1H2,2H3;1H3/t27?,30?,32?,33?,34?,35?,37?,38-,39?,41?;;/m1../s1
• InChIKey: KPTYRTUYWBHQEB-KWKUSLIMSA-N
• XLogP: 9.68
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.09
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene?

The IUPAC name of 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene (CID 144944596) is 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene.

What is the SMILES notation for 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene?

The canonical SMILES for 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene is C=CC.CC(=O)N1CCC(O)(CCNC23CCCC2C2CCC4C5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)C5CCC4(C)[C@]2(C)CC3)CC1.CF.

What is the InChIKey of 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene?

The InChIKey is KPTYRTUYWBHQEB-KWKUSLIMSA-N. The full InChI is InChI=1S/C41H64N2O4.C3H6.CH3F/c1-27-31(29-8-10-30(11-9-29)36(45)46)14-17-37(3)32(27)15-18-39(5)35(37)13-12-33-34-7-6-16-41(34,20-19-38(33,39)4)42-24-21-40(47)22-25-43(26-23-40)28(2)44;1-3-2;1-2/h8,14,27,30,32-35,42,47H,6-7,9-13,15-26H2,1-5H3,(H,45,46);3H,1H2,2H3;1H3/t27?,30?,32?,33?,34?,35?,37?,38-,39?,41?;;/m1../s1.

What are the key properties of 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene?

4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene has a molecular weight of 725.09 g/mol, XLogP of 9.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene is sourced from PubChem (CID 144944596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).