methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate

C40H59NO4 — CID 11296503

About methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate

methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate (PubChem CID 11296503) has the molecular formula C40H59NO4 and a molecular weight of 617.92 g/mol. Its IUPAC name is methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate
• PubChem CID: 11296503
• Molecular Formula: C40H59NO4
• Molecular Weight: 617.92 g/mol
• Exact Mass: 617.44
• IUPAC Name: methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate
• SMILES: COC(=O)Cc1cc(N)cc(CCCCCCCCCCCCC[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)c1
• InChI: InChI=1S/C40H59NO4/c1-40-21-20-35-34-19-17-33(42)26-30(34)16-18-36(35)37(40)27-31(39(40)44)15-13-11-9-7-5-3-4-6-8-10-12-14-28-22-29(24-32(41)23-28)25-38(43)45-2/h17,19,22-24,26,31,35-37,39,42,44H,3-16,18,20-21,25,27,41H2,1-2H3/t31-,35+,36+,37-,39-,40-/m0/s1
• InChIKey: ACYLXNHQYAYPIZ-PEDVGTTISA-N
• XLogP: 9.06
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.92
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate (CID 11296503) is methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate is COC(=O)Cc1cc(N)cc(CCCCCCCCCCCCC[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)c1.

What is the InChIKey of methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate?

The InChIKey is ACYLXNHQYAYPIZ-PEDVGTTISA-N. The full InChI is InChI=1S/C40H59NO4/c1-40-21-20-35-34-19-17-33(42)26-30(34)16-18-36(35)37(40)27-31(39(40)44)15-13-11-9-7-5-3-4-6-8-10-12-14-28-22-29(24-32(41)23-28)25-38(43)45-2/h17,19,22-24,26,31,35-37,39,42,44H,3-16,18,20-21,25,27,41H2,1-2H3/t31-,35+,36+,37-,39-,40-/m0/s1.

What are the key properties of methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate?

methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate has a molecular weight of 617.92 g/mol, XLogP of 9.06, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-amino-5-[13-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]tridecyl]phenyl]acetate is sourced from PubChem (CID 11296503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).