(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C44H70FNO3 — CID 155393363

About (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 155393363) has the molecular formula C44H70FNO3 and a molecular weight of 680.05 g/mol. Its IUPAC name is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 155393363
• Molecular Formula: C44H70FNO3
• Molecular Weight: 680.05 g/mol
• Exact Mass: 679.53
• IUPAC Name: (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC(O)(CC)CC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H70FNO3/c1-10-43(49,11-2)26-27-46-44-23-16-31(29(3)4)36(44)33-12-13-35-39(7)19-17-32(30-14-21-42(28-45,22-15-30)37(47)48)38(5,6)34(39)18-20-41(35,9)40(33,8)24-25-44/h14,17,31,33-36,46,49H,3,10-13,15-16,18-28H2,1-2,4-9H3,(H,47,48)/t31-,33+,34-,35?,36+,39-,40+,41+,42-,44-/m0/s1
• InChIKey: BIQHIADYCAKHLX-PSEHSIQWSA-N
• XLogP: 10.61
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.05
LogP ≤ 5	10.61
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 (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 155393363) is (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCC(O)(CC)CC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is BIQHIADYCAKHLX-PSEHSIQWSA-N. The full InChI is InChI=1S/C44H70FNO3/c1-10-43(49,11-2)26-27-46-44-23-16-31(29(3)4)36(44)33-12-13-35-39(7)19-17-32(30-14-21-42(28-45,22-15-30)37(47)48)38(5,6)34(39)18-20-41(35,9)40(33,8)24-25-44/h14,17,31,33-36,46,49H,3,10-13,15-16,18-28H2,1-2,4-9H3,(H,47,48)/t31-,33+,34-,35?,36+,39-,40+,41+,42-,44-/m0/s1.

What are the key properties of (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 680.05 g/mol, XLogP of 10.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[(3-ethyl-3-hydroxypentyl)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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155393363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).