[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C41H49NO8 — CID 24837845

About [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 24837845) has the molecular formula C41H49NO8 and a molecular weight of 683.84 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 24837845
• Molecular Formula: C41H49NO8
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.35
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCO)CCO)cc1
• InChI: InChI=1S/C41H49NO8/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)42(22-24-43)23-25-44/h2-4,7-8,10-11,13-15,17,26,34-37,43-44H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1
• InChIKey: HHYYYOUBTCZHQW-UUBSBJJBSA-N
• XLogP: 6.03
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 24837845) is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCO)CCO)cc1.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is HHYYYOUBTCZHQW-UUBSBJJBSA-N. The full InChI is InChI=1S/C41H49NO8/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)42(22-24-43)23-25-44/h2-4,7-8,10-11,13-15,17,26,34-37,43-44H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 683.84 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 24837845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).