(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine

C85H104F8N2O11Si — CID 158711238

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine (PubChem CID 158711238) has the molecular formula C85H104F8N2O11Si and a molecular weight of 1509.84 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
• PubChem CID: 158711238
• Molecular Formula: C85H104F8N2O11Si
• Molecular Weight: 1509.84 g/mol
• Exact Mass: 1508.73
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
• SMILES: COCN(Cc1ccccc1)C[Si](C)(C)C.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC=C(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC=C(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C30H34F3NO3.C21H23F3O3.C21H24F2O4.C13H23NOSi/c1-27-9-8-20(35)11-23(27)24(32)12-22-21-10-19-16-34(15-18-6-4-3-5-7-18)17-29(19,26(37)14-31)28(21,2)13-25(36)30(22,27)33;1-19-9-18(27)21(24)14(12(19)3-4-13(19)17(26)10-22)8-16(23)15-7-11(25)5-6-20(15,21)2;1-19-9-18(27)21(23)14(12(19)3-4-13(19)17(26)10-24)8-16(22)15-7-11(25)5-6-20(15,21)2;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h3-9,11,19,21-22,24-25,36H,10,12-17H2,1-2H3;4-7,12,14,16,18,27H,3,8-10H2,1-2H3;4-7,12,14,16,18,24,27H,3,8-10H2,1-2H3;5-9H,10-12H2,1-4H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-;2*12-,14-,16-,18-,19-,20-,21-;/m000./s1
• InChIKey: IITBAWOGLLMNLN-GPOVXXOBSA-N
• XLogP: 13.32
• TPSA: 199.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.84
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine (CID 158711238) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine is COCN(Cc1ccccc1)C[Si](C)(C)C.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC=C(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC=C(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?

The InChIKey is IITBAWOGLLMNLN-GPOVXXOBSA-N. The full InChI is InChI=1S/C30H34F3NO3.C21H23F3O3.C21H24F2O4.C13H23NOSi/c1-27-9-8-20(35)11-23(27)24(32)12-22-21-10-19-16-34(15-18-6-4-3-5-7-18)17-29(19,26(37)14-31)28(21,2)13-25(36)30(22,27)33;1-19-9-18(27)21(24)14(12(19)3-4-13(19)17(26)10-22)8-16(23)15-7-11(25)5-6-20(15,21)2;1-19-9-18(27)21(23)14(12(19)3-4-13(19)17(26)10-24)8-16(22)15-7-11(25)5-6-20(15,21)2;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h3-9,11,19,21-22,24-25,36H,10,12-17H2,1-2H3;4-7,12,14,16,18,27H,3,8-10H2,1-2H3;4-7,12,14,16,18,24,27H,3,8-10H2,1-2H3;5-9H,10-12H2,1-4H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-;2*12-,14-,16-,18-,19-,20-,21-;/m000./s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine has a molecular weight of 1509.84 g/mol, XLogP of 13.32, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine is sourced from PubChem (CID 158711238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).