[2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium

C28H42NO7+ — CID 27441355

About [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium

[2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium (PubChem CID 27441355) has the molecular formula C28H42NO7+ and a molecular weight of 504.64 g/mol. Its IUPAC name is [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium
• PubChem CID: 27441355
• Molecular Formula: C28H42NO7+
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium
• SMILES: C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C28H42NO7/c1-25-9-6-21-22(28(25,34)12-8-20(25)18-13-23(31)35-16-18)7-11-27(33)14-19(5-10-26(21,27)17-30)36-24(32)15-29(2,3)4/h13,17,19-22,33-34H,5-12,14-16H2,1-4H3/q+1/t19-,20+,21+,22+,25+,26+,27-,28-/m0/s1
• InChIKey: KFPMAYKBBLAZFX-HFSBEDJWSA-N
• XLogP: 2.16
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium (CID 27441355) is [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium is C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.

What is the InChIKey of [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium?

The InChIKey is KFPMAYKBBLAZFX-HFSBEDJWSA-N. The full InChI is InChI=1S/C28H42NO7/c1-25-9-6-21-22(28(25,34)12-8-20(25)18-13-23(31)35-16-18)7-11-27(33)14-19(5-10-26(21,27)17-30)36-24(32)15-29(2,3)4/h13,17,19-22,33-34H,5-12,14-16H2,1-4H3/q+1/t19-,20+,21+,22+,25+,26+,27-,28-/m0/s1.

What are the key properties of [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium?

[2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 504.64 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 27441355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).