4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene

C46H78FNO3S — CID 144944767

About 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene

4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene (PubChem CID 144944767) has the molecular formula C46H78FNO3S and a molecular weight of 744.20 g/mol. Its IUPAC name is 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene.

Molecular Properties

• Compound Name: 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene
• PubChem CID: 144944767
• Molecular Formula: C46H78FNO3S
• Molecular Weight: 744.20 g/mol
• Exact Mass: 743.57
• IUPAC Name: 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene
• SMILES: C=CC.CCNC12CCCC1C1CCC3C4(C)CC=C(C5=CCC(C(=O)O)CC5)C(C)(C)C4CCC3(C)[C@]1(C)CC2.CF.CSC1CCC(O)CC1
• InChI: InChI=1S/C35H55NO2.C7H14OS.C3H6.CH3F/c1-7-36-35-18-8-9-27(35)26-14-15-29-32(4)19-16-25(23-10-12-24(13-11-23)30(37)38)31(2,3)28(32)17-20-34(29,6)33(26,5)21-22-35;1-9-7-4-2-6(8)3-5-7;1-3-2;1-2/h10,16,24,26-29,36H,7-9,11-15,17-22H2,1-6H3,(H,37,38);6-8H,2-5H2,1H3;3H,1H2,2H3;1H3/t24?,26?,27?,28?,29?,32?,33-,34?,35?;;;/m1.../s1
• InChIKey: ZCBNLVIPCYNEQL-XLHKNQOVSA-N
• XLogP: 11.98
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.20
LogP ≤ 5	11.98
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-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene?

The IUPAC name of 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene (CID 144944767) is 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene.

What is the SMILES notation for 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene?

The canonical SMILES for 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene is C=CC.CCNC12CCCC1C1CCC3C4(C)CC=C(C5=CCC(C(=O)O)CC5)C(C)(C)C4CCC3(C)[C@]1(C)CC2.CF.CSC1CCC(O)CC1.

What is the InChIKey of 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene?

The InChIKey is ZCBNLVIPCYNEQL-XLHKNQOVSA-N. The full InChI is InChI=1S/C35H55NO2.C7H14OS.C3H6.CH3F/c1-7-36-35-18-8-9-27(35)26-14-15-29-32(4)19-16-25(23-10-12-24(13-11-23)30(37)38)31(2,3)28(32)17-20-34(29,6)33(26,5)21-22-35;1-9-7-4-2-6(8)3-5-7;1-3-2;1-2/h10,16,24,26-29,36H,7-9,11-15,17-22H2,1-6H3,(H,37,38);6-8H,2-5H2,1H3;3H,1H2,2H3;1H3/t24?,26?,27?,28?,29?,32?,33-,34?,35?;;;/m1.../s1.

What are the key properties of 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene?

4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene has a molecular weight of 744.20 g/mol, XLogP of 11.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR)-3a-(ethylamino)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;4-methylsulfanylcyclohexan-1-ol;prop-1-ene is sourced from PubChem (CID 144944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).