2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H45FN2O2 — CID 160810818

About 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 160810818) has the molecular formula C30H45FN2O2 and a molecular weight of 484.70 g/mol. Its IUPAC name is 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 160810818
• Molecular Formula: C30H45FN2O2
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35
• IUPAC Name: 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC1C=C(F)C=C/C1=C/N(N)CC(=O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H45FN2O2/c1-19-15-22(31)7-5-20(19)17-33(32)18-27(34)26-10-9-24-23-8-6-21-16-28(2,35)13-14-29(21,3)25(23)11-12-30(24,26)4/h5,7,15,17,19,21,23-26,35H,6,8-14,16,18,32H2,1-4H3/b20-17-/t19?,21-,23?,24+,25+,26-,28-,29+,30+/m1/s1
• InChIKey: SEHHOKPXPIEMDV-MTJRHOEKSA-N
• XLogP: 6.08
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 160810818) is 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC1C=C(F)C=C/C1=C/N(N)CC(=O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is SEHHOKPXPIEMDV-MTJRHOEKSA-N. The full InChI is InChI=1S/C30H45FN2O2/c1-19-15-22(31)7-5-20(19)17-33(32)18-27(34)26-10-9-24-23-8-6-21-16-28(2,35)13-14-29(21,3)25(23)11-12-30(24,26)4/h5,7,15,17,19,21,23-26,35H,6,8-14,16,18,32H2,1-4H3/b20-17-/t19?,21-,23?,24+,25+,26-,28-,29+,30+/m1/s1.

What are the key properties of 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 484.70 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 160810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).