[1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium

C43H52NO7S+ — CID 21034072

About [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium

[1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium (PubChem CID 21034072) has the molecular formula C43H52NO7S+ and a molecular weight of 726.96 g/mol. Its IUPAC name is [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium
• PubChem CID: 21034072
• Molecular Formula: C43H52NO7S+
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.35
• IUPAC Name: [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium
• SMILES: C#CC1(O)CCC2C3CCc4cc(OC(=O)C([NH3+])CS(=O)(=O)Oc5ccc6c(c5)CCC5C6CCC6(C)C5CCC6(O)C#C)ccc4C3CCC21C
• InChI: InChI=1S/C43H51NO7S/c1-5-42(46)21-17-36-34-11-7-26-23-28(9-13-30(26)32(34)15-19-40(36,42)3)50-39(45)38(44)25-52(48,49)51-29-10-14-31-27(24-29)8-12-35-33(31)16-20-41(4)37(35)18-22-43(41,47)6-2/h1-2,9-10,13-14,23-24,32-38,46-47H,7-8,11-12,15-22,25,44H2,3-4H3/p+1
• InChIKey: AVKIETQOCIGYTJ-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium?

The IUPAC name of [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium (CID 21034072) is [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium?

The canonical SMILES for [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium is C#CC1(O)CCC2C3CCc4cc(OC(=O)C([NH3+])CS(=O)(=O)Oc5ccc6c(c5)CCC5C6CCC6(C)C5CCC6(O)C#C)ccc4C3CCC21C.

What is the InChIKey of [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium?

The InChIKey is AVKIETQOCIGYTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H51NO7S/c1-5-42(46)21-17-36-34-11-7-26-23-28(9-13-30(26)32(34)15-19-40(36,42)3)50-39(45)38(44)25-52(48,49)51-29-10-14-31-27(24-29)8-12-35-33(31)16-20-41(4)37(35)18-22-43(41,47)6-2/h1-2,9-10,13-14,23-24,32-38,46-47H,7-8,11-12,15-22,25,44H2,3-4H3/p+1.

What are the key properties of [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium?

[1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium has a molecular weight of 726.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 21034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).