2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid

C42H66FNO3 — CID 138656469

About 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid

2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid (PubChem CID 138656469) has the molecular formula C42H66FNO3 and a molecular weight of 651.99 g/mol. Its IUPAC name is 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid
• PubChem CID: 138656469
• Molecular Formula: C42H66FNO3
• Molecular Weight: 651.99 g/mol
• Exact Mass: 651.50
• IUPAC Name: 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC(C)(C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(C(CF)C(=O)O)CCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H66FNO3/c1-26(2)29-15-20-42(44-25-37(3,4)47)22-21-40(8)32(35(29)42)13-14-34-39(7)18-16-31(38(5,6)33(39)17-19-41(34,40)9)28-12-10-11-27(23-28)30(24-43)36(45)46/h16,23,27,29-30,32-35,44,47H,1,10-15,17-22,24-25H2,2-9H3,(H,45,46)/t27?,29-,30?,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1
• InChIKey: FYBPOOZWTYYVTO-MGJSHDHHSA-N
• XLogP: 9.69
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.99
LogP ≤ 5	9.69
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 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid?

The IUPAC name of 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid (CID 138656469) is 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid.

What is the SMILES notation for 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid?

The canonical SMILES for 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid is C=C(C)[C@@H]1CC[C@]2(NCC(C)(C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(C(CF)C(=O)O)CCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid?

The InChIKey is FYBPOOZWTYYVTO-MGJSHDHHSA-N. The full InChI is InChI=1S/C42H66FNO3/c1-26(2)29-15-20-42(44-25-37(3,4)47)22-21-40(8)32(35(29)42)13-14-34-39(7)18-16-31(38(5,6)33(39)17-19-41(34,40)9)28-12-10-11-27(23-28)30(24-43)36(45)46/h16,23,27,29-30,32-35,44,47H,1,10-15,17-22,24-25H2,2-9H3,(H,45,46)/t27?,29-,30?,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1.

What are the key properties of 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid?

2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid has a molecular weight of 651.99 g/mol, XLogP of 9.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-2-en-1-yl]-3-fluoropropanoic acid is sourced from PubChem (CID 138656469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).