(5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide

C33H50F3NO3 — CID 70995229

About (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide

(5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 70995229) has the molecular formula C33H50F3NO3 and a molecular weight of 565.76 g/mol. Its IUPAC name is (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 70995229
• Molecular Formula: C33H50F3NO3
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.37
• IUPAC Name: (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: CC(C)C1=C2C3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](O)CC[C@@]54C)C3CCC2(C(=O)NC(C)(C)C(F)(F)F)CC1=O
• InChI: InChI=1S/C33H50F3NO3/c1-18(2)25-21(38)17-32(27(40)37-29(5,6)33(34,35)36)16-11-20-19(26(25)32)9-10-23-30(20,7)14-12-22-28(3,4)24(39)13-15-31(22,23)8/h18-20,22-24,39H,9-17H2,1-8H3,(H,37,40)/t19?,20?,22?,23?,24-,30-,31-,32?/m0/s1
• InChIKey: VRLZQPZGPIGZBP-CDUTXTLESA-N
• XLogP: 7.39
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 70995229) is (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide is CC(C)C1=C2C3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](O)CC[C@@]54C)C3CCC2(C(=O)NC(C)(C)C(F)(F)F)CC1=O.

What is the InChIKey of (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is VRLZQPZGPIGZBP-CDUTXTLESA-N. The full InChI is InChI=1S/C33H50F3NO3/c1-18(2)25-21(38)17-32(27(40)37-29(5,6)33(34,35)36)16-11-20-19(26(25)32)9-10-23-30(20,7)14-12-22-28(3,4)24(39)13-15-31(22,23)8/h18-20,22-24,39H,9-17H2,1-8H3,(H,37,40)/t19?,20?,22?,23?,24-,30-,31-,32?/m0/s1.

What are the key properties of (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide?

(5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 7.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 70995229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).