4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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

C35H53F3N2O2 — CID 155393467

About 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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

4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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 (PubChem CID 155393467) has the molecular formula C35H53F3N2O2 and a molecular weight of 590.82 g/mol. Its IUPAC name is 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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.

Molecular Properties

• Compound Name: 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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
• PubChem CID: 155393467
• Molecular Formula: C35H53F3N2O2
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.41
• IUPAC Name: 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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
• SMILES: CC1C(C2=CCC(C(=O)O)CC2)=CC[C@@]2(C)C1CCC1(C)C2CCC2C3CCCC3(NC(CN)C(F)(F)F)CC[C@]21C
• InChI: InChI=1S/C35H53F3N2O2/c1-21-24(22-7-9-23(10-8-22)30(41)42)13-16-31(2)25(21)14-17-33(4)28(31)12-11-26-27-6-5-15-34(27,19-18-32(26,33)3)40-29(20-39)35(36,37)38/h7,13,21,23,25-29,40H,5-6,8-12,14-20,39H2,1-4H3,(H,41,42)/t21?,23?,25?,26?,27?,28?,29?,31-,32+,33?,34?/m0/s1
• InChIKey: CSEFYKLTOYAFBD-HZKVRZCUSA-N
• XLogP: 8.03
• TPSA: 75.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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?

The IUPAC name of 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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 (CID 155393467) is 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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.

What is the SMILES notation for 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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?

The canonical SMILES for 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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 is CC1C(C2=CCC(C(=O)O)CC2)=CC[C@@]2(C)C1CCC1(C)C2CCC2C3CCCC3(NC(CN)C(F)(F)F)CC[C@]21C.

What is the InChIKey of 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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?

The InChIKey is CSEFYKLTOYAFBD-HZKVRZCUSA-N. The full InChI is InChI=1S/C35H53F3N2O2/c1-21-24(22-7-9-23(10-8-22)30(41)42)13-16-31(2)25(21)14-17-33(4)28(31)12-11-26-27-6-5-15-34(27,19-18-32(26,33)3)40-29(20-39)35(36,37)38/h7,13,21,23,25-29,40H,5-6,8-12,14-20,39H2,1-4H3,(H,41,42)/t21?,23?,25?,26?,27?,28?,29?,31-,32+,33?,34?/m0/s1.

What are the key properties of 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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?

4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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 has a molecular weight of 590.82 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-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 is sourced from PubChem (CID 155393467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).