N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide

C31H49FN2O5Si — CID 172918470

About N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide

N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide (PubChem CID 172918470) has the molecular formula C31H49FN2O5Si and a molecular weight of 576.83 g/mol. Its IUPAC name is N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide.

Molecular Properties

• Compound Name: N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide
• PubChem CID: 172918470
• Molecular Formula: C31H49FN2O5Si
• Molecular Weight: 576.83 g/mol
• Exact Mass: 576.34
• IUPAC Name: N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide
• SMILES: CCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C31H49FN2O5Si/c1-10-26(37)34-33-21-13-14-28(6)20(16-21)11-12-22-23-15-19(2)31(38,29(23,7)17-24(35)30(22,28)32)25(36)18-39-40(8,9)27(3,4)5/h13-14,16,19,22-24,35,38H,10-12,15,17-18H2,1-9H3,(H,34,37)/b33-21+/t19-,22+,23+,24+,28+,29+,30+,31+/m1/s1
• InChIKey: NSZBGBPULARVPV-GOCQKQNESA-N
• XLogP: 5.24
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide?

The IUPAC name of N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide (CID 172918470) is N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide.

What is the SMILES notation for N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide?

The canonical SMILES for N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide is CCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide?

The InChIKey is NSZBGBPULARVPV-GOCQKQNESA-N. The full InChI is InChI=1S/C31H49FN2O5Si/c1-10-26(37)34-33-21-13-14-28(6)20(16-21)11-12-22-23-15-19(2)31(38,29(23,7)17-24(35)30(22,28)32)25(36)18-39-40(8,9)27(3,4)5/h13-14,16,19,22-24,35,38H,10-12,15,17-18H2,1-9H3,(H,34,37)/b33-21+/t19-,22+,23+,24+,28+,29+,30+,31+/m1/s1.

What are the key properties of N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide?

N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide has a molecular weight of 576.83 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide is sourced from PubChem (CID 172918470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).