[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate

C26H37NO3 — CID 177422934

About [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate

[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate (PubChem CID 177422934) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate.

Molecular Properties

• Compound Name: [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
• PubChem CID: 177422934
• Molecular Formula: C26H37NO3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.28
• IUPAC Name: [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
• SMILES: C#CC1(OC(=O)CCCCC)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C26H37NO3/c1-4-6-7-8-24(28)30-26(5-2)16-14-23-22-11-9-18-17-19(27-29)10-12-20(18)21(22)13-15-25(23,26)3/h2,17,20-23,29H,4,6-16H2,1,3H3/b27-19+/t20-,21+,22+,23-,25-,26?/m0/s1
• InChIKey: BUFSAOHEBMRPOJ-ZTDJJBNESA-N
• XLogP: 5.88
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate?

The IUPAC name of [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate (CID 177422934) is [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate.

What is the SMILES notation for [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate?

The canonical SMILES for [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate is C#CC1(OC(=O)CCCCC)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21C.

What is the InChIKey of [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate?

The InChIKey is BUFSAOHEBMRPOJ-ZTDJJBNESA-N. The full InChI is InChI=1S/C26H37NO3/c1-4-6-7-8-24(28)30-26(5-2)16-14-23-22-11-9-18-17-19(27-29)10-12-20(18)21(22)13-15-25(23,26)3/h2,17,20-23,29H,4,6-16H2,1,3H3/b27-19+/t20-,21+,22+,23-,25-,26?/m0/s1.

What are the key properties of [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate?

[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate has a molecular weight of 411.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate is sourced from PubChem (CID 177422934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).