(2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide

C37H58N2O4 — CID 53319803

About (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide

(2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 53319803) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide
• PubChem CID: 53319803
• Molecular Formula: C37H58N2O4
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.44
• IUPAC Name: (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide
• SMILES: CCC(=O)N1CCC[C@@H]1C(=O)NCCCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C37H58N2O4/c1-3-34(42)39-23-13-15-32(39)36(43)38-22-12-10-8-6-4-5-7-9-11-14-26-24-27-25-28(40)16-17-29(27)30-20-21-37(2)31(35(26)30)18-19-33(37)41/h16-17,25-26,30-33,35,40-41H,3-15,18-24H2,1-2H3,(H,38,43)/t26-,30-,31+,32-,33+,35-,37+/m1/s1
• InChIKey: OEMCLFYCMNARKH-VGYJVLCOSA-N
• XLogP: 7.25
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide (CID 53319803) is (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide is CCC(=O)N1CCC[C@@H]1C(=O)NCCCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12.

What is the InChIKey of (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide?

The InChIKey is OEMCLFYCMNARKH-VGYJVLCOSA-N. The full InChI is InChI=1S/C37H58N2O4/c1-3-34(42)39-23-13-15-32(39)36(43)38-22-12-10-8-6-4-5-7-9-11-14-26-24-27-25-28(40)16-17-29(27)30-20-21-37(2)31(35(26)30)18-19-33(37)41/h16-17,25-26,30-33,35,40-41H,3-15,18-24H2,1-2H3,(H,38,43)/t26-,30-,31+,32-,33+,35-,37+/m1/s1.

What are the key properties of (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide?

(2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 594.88 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecyl]-1-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 53319803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).