11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid

C38H50O6 — CID 56635352

About 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid

11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid (PubChem CID 56635352) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
• PubChem CID: 56635352
• Molecular Formula: C38H50O6
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.36
• IUPAC Name: 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
• SMILES: CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCCC(=O)O)Cc4cc(OC(=O)c5ccccc5)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C38H50O6/c1-26(39)43-34-21-20-33-36-28(16-10-7-5-3-4-6-8-13-17-35(40)41)24-29-25-30(44-37(42)27-14-11-9-12-15-27)18-19-31(29)32(36)22-23-38(33,34)2/h9,11-12,14-15,18-19,25,28,32-34,36H,3-8,10,13,16-17,20-24H2,1-2H3,(H,40,41)/t28?,32?,33?,34-,36?,38-/m0/s1
• InChIKey: NFIGJEXOFURCND-VVYBHVBUSA-N
• XLogP: 8.91
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid?

The IUPAC name of 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid (CID 56635352) is 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid.

What is the SMILES notation for 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid?

The canonical SMILES for 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid is CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCCC(=O)O)Cc4cc(OC(=O)c5ccccc5)ccc4C3CC[C@@]21C.

What is the InChIKey of 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid?

The InChIKey is NFIGJEXOFURCND-VVYBHVBUSA-N. The full InChI is InChI=1S/C38H50O6/c1-26(39)43-34-21-20-33-36-28(16-10-7-5-3-4-6-8-13-17-35(40)41)24-29-25-30(44-37(42)27-14-11-9-12-15-27)18-19-31(29)32(36)22-23-38(33,34)2/h9,11-12,14-15,18-19,25,28,32-34,36H,3-8,10,13,16-17,20-24H2,1-2H3,(H,40,41)/t28?,32?,33?,34-,36?,38-/m0/s1.

What are the key properties of 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid?

11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid has a molecular weight of 602.81 g/mol, XLogP of 8.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid is sourced from PubChem (CID 56635352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).