N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

C100H120F4N8O4 — CID 162172485

About N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (PubChem CID 162172485) has the molecular formula C100H120F4N8O4 and a molecular weight of 1574.10 g/mol. Its IUPAC name is N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
• PubChem CID: 162172485
• Molecular Formula: C100H120F4N8O4
• Molecular Weight: 1574.10 g/mol
• Exact Mass: 1572.94
• IUPAC Name: N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
• SMILES: CC1C[C@H]2C3=CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=NO)C=C12.C[C@]12CCC(=NO)C=C1C1CC1[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.C[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)F)c3)=CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC45CC4C(=NO)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
• InChI: InChI=1S/C25H30F2N2O.2C25H29FN2O.C25H32N2O/c1-24-9-7-18(29-30)12-17(24)3-4-19-21-6-5-20(25(21,2)10-8-22(19)24)15-11-16(23(26)27)14-28-13-15;1-24-8-6-21-23(20(24)4-3-19(24)14-9-15(26)13-27-12-14)18-11-17(18)22-10-16(28-29)5-7-25(21,22)2;1-15-10-19-21-5-4-20(16-11-17(26)14-27-13-16)24(21,2)9-7-22(19)25(3)8-6-18(28-29)12-23(15)25;1-23-10-8-20-17(19(23)6-5-18(23)16-4-3-13-26-15-16)7-12-25-14-21(25)22(27-28)9-11-24(20,25)2/h5,11-14,19,21-23,30H,3-4,6-10H2,1-2H3;3,9-10,12-13,17-18,20-21,23,29H,4-8,11H2,1-2H3;4-5,11-15,19,22,29H,6-10H2,1-3H3;3-5,13,15,17,19-21,28H,6-12,14H2,1-2H3/t19-,21-,22-,24-,25+;17?,18?,20-,21-,23-,24+,25+;15?,19-,22-,24+,25+;17-,19-,20-,21?,23+,24+,25?/m0000/s1
• InChIKey: ZNYYCJJUCAZLDF-KLKWGIMESA-N
• XLogP: 24.79
• TPSA: 181.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.10
LogP ≤ 5	24.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?

The IUPAC name of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (CID 162172485) is N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

What is the SMILES notation for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?

The canonical SMILES for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is CC1C[C@H]2C3=CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=NO)C=C12.C[C@]12CCC(=NO)C=C1C1CC1[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.C[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)F)c3)=CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC45CC4C(=NO)CC[C@]35C)[C@@H]1CC=C2c1cccnc1.

What is the InChIKey of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?

The InChIKey is ZNYYCJJUCAZLDF-KLKWGIMESA-N. The full InChI is InChI=1S/C25H30F2N2O.2C25H29FN2O.C25H32N2O/c1-24-9-7-18(29-30)12-17(24)3-4-19-21-6-5-20(25(21,2)10-8-22(19)24)15-11-16(23(26)27)14-28-13-15;1-24-8-6-21-23(20(24)4-3-19(24)14-9-15(26)13-27-12-14)18-11-17(18)22-10-16(28-29)5-7-25(21,22)2;1-15-10-19-21-5-4-20(16-11-17(26)14-27-13-16)24(21,2)9-7-22(19)25(3)8-6-18(28-29)12-23(15)25;1-23-10-8-20-17(19(23)6-5-18(23)16-4-3-13-26-15-16)7-12-25-14-21(25)22(27-28)9-11-24(20,25)2/h5,11-14,19,21-23,30H,3-4,6-10H2,1-2H3;3,9-10,12-13,17-18,20-21,23,29H,4-8,11H2,1-2H3;4-5,11-15,19,22,29H,6-10H2,1-3H3;3-5,13,15,17,19-21,28H,6-12,14H2,1-2H3/t19-,21-,22-,24-,25+;17?,18?,20-,21-,23-,24+,25+;15?,19-,22-,24+,25+;17-,19-,20-,21?,23+,24+,25?/m0000/s1.

What are the key properties of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?

N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine has a molecular weight of 1574.10 g/mol, XLogP of 24.79, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is sourced from PubChem (CID 162172485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).