[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium

C33H54N2O7+2 — CID 46397427

About [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium

[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium (PubChem CID 46397427) has the molecular formula C33H54N2O7+2 and a molecular weight of 590.80 g/mol. Its IUPAC name is [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium
• PubChem CID: 46397427
• Molecular Formula: C33H54N2O7+2
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.39
• IUPAC Name: [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium
• SMILES: CC12CCC(OC(=O)C[N+](C)(C)C)CC1CC[C@@H]1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)C(OC(=O)C[N+](C)(C)C)CC12O
• InChI: InChI=1S/C33H54N2O7/c1-31-13-11-23(41-28(37)18-34(3,4)5)16-22(31)9-10-25-24(31)12-14-32(2)30(21-15-27(36)40-20-21)26(17-33(25,32)39)42-29(38)19-35(6,7)8/h15,22-26,30,39H,9-14,16-20H2,1-8H3/q+2/t22?,23?,24-,25+,26?,30?,31?,32?,33?/m0/s1
• InChIKey: MBTJGMMOEIFQDX-UWKCZDNISA-N
• XLogP: 3.09
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium (CID 46397427) is [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium.

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

The canonical SMILES for [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium is CC12CCC(OC(=O)C[N+](C)(C)C)CC1CC[C@@H]1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)C(OC(=O)C[N+](C)(C)C)CC12O.

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

The InChIKey is MBTJGMMOEIFQDX-UWKCZDNISA-N. The full InChI is InChI=1S/C33H54N2O7/c1-31-13-11-23(41-28(37)18-34(3,4)5)16-22(31)9-10-25-24(31)12-14-32(2)30(21-15-27(36)40-20-21)26(17-33(25,32)39)42-29(38)19-35(6,7)8/h15,22-26,30,39H,9-14,16-20H2,1-8H3/q+2/t22?,23?,24-,25+,26?,30?,31?,32?,33?/m0/s1.

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

[2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 590.80 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(8R,9S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(trimethylazaniumyl)acetyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 46397427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).