(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide

C36H50FNO5 — CID 118712605

About (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 118712605) has the molecular formula C36H50FNO5 and a molecular weight of 595.80 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 118712605
• Molecular Formula: C36H50FNO5
• Molecular Weight: 595.80 g/mol
• Exact Mass: 595.37
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3cccc(F)c3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C36H50FNO5/c1-20-10-13-36(31(43)38-23-9-7-8-22(37)16-23)15-14-34(5)24(28(36)21(20)2)17-25(40)29-32(3)18-26(41)30(42)33(4,19-39)27(32)11-12-35(29,34)6/h7-9,16-17,20-21,26-30,39,41-42H,10-15,18-19H2,1-6H3,(H,38,43)/t20-,21+,26-,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1
• InChIKey: YTMLLZRHWKHWGD-SUCQNGCESA-N
• XLogP: 5.90
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide (CID 118712605) is (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3cccc(F)c3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is YTMLLZRHWKHWGD-SUCQNGCESA-N. The full InChI is InChI=1S/C36H50FNO5/c1-20-10-13-36(31(43)38-23-9-7-8-22(37)16-23)15-14-34(5)24(28(36)21(20)2)17-25(40)29-32(3)18-26(41)30(42)33(4,19-39)27(32)11-12-35(29,34)6/h7-9,16-17,20-21,26-30,39,41-42H,10-15,18-19H2,1-6H3,(H,38,43)/t20-,21+,26-,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 595.80 g/mol, XLogP of 5.90, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3-fluorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 118712605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).