triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium

C29H45N2O5+ — CID 67700395

About triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium

triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium (PubChem CID 67700395) has the molecular formula C29H45N2O5+ and a molecular weight of 501.69 g/mol. Its IUPAC name is triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium.

Molecular Properties

• Compound Name: triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium
• PubChem CID: 67700395
• Molecular Formula: C29H45N2O5+
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.33
• IUPAC Name: triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium
• SMILES: CC[N+](CC)(CC)CCOC(=O)COC(=O)N[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C29H44N2O5/c1-5-31(6-2,7-3)16-17-35-27(33)19-36-28(34)30-26-13-12-25-24-10-8-20-18-21(32)9-11-22(20)23(24)14-15-29(25,26)4/h9,11,18,23-26H,5-8,10,12-17,19H2,1-4H3,(H-,30,32,34)/p+1/t23?,24?,25?,26-,29-/m0/s1
• InChIKey: BOXDOKZGVSYROZ-LDFSQWPGSA-O
• XLogP: 4.76
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium?

The IUPAC name of triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium (CID 67700395) is triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium.

What is the SMILES notation for triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium?

The canonical SMILES for triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium is CC[N+](CC)(CC)CCOC(=O)COC(=O)N[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C.

What is the InChIKey of triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium?

The InChIKey is BOXDOKZGVSYROZ-LDFSQWPGSA-O. The full InChI is InChI=1S/C29H44N2O5/c1-5-31(6-2,7-3)16-17-35-27(33)19-36-28(34)30-26-13-12-25-24-10-8-20-18-21(32)9-11-22(20)23(24)14-15-29(25,26)4/h9,11,18,23-26H,5-8,10,12-17,19H2,1-4H3,(H-,30,32,34)/p+1/t23?,24?,25?,26-,29-/m0/s1.

What are the key properties of triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium?

triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium has a molecular weight of 501.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium is sourced from PubChem (CID 67700395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).