N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide

C28H39NO4 — CID 53321052

About N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide

N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide (PubChem CID 53321052) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide
• PubChem CID: 53321052
• Molecular Formula: C28H39NO4
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.29
• IUPAC Name: N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide
• SMILES: CCCCN(C)C(=O)CC1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
• InChI: InChI=1S/C28H39NO4/c1-4-5-14-29(3)24(31)17-19-15-18-16-20(30)6-7-21(18)22-8-11-27(2)23(26(19)22)9-12-28(27)13-10-25(32)33-28/h6-7,16,19,22-23,26,30H,4-5,8-15,17H2,1-3H3/t19?,22-,23+,26-,27+,28-/m1/s1
• InChIKey: KCYXOHLUFZGKFL-FHXXLYJASA-N
• XLogP: 5.20
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide?

The IUPAC name of N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide (CID 53321052) is N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide.

What is the SMILES notation for N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide?

The canonical SMILES for N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide is CCCCN(C)C(=O)CC1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.

What is the InChIKey of N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide?

The InChIKey is KCYXOHLUFZGKFL-FHXXLYJASA-N. The full InChI is InChI=1S/C28H39NO4/c1-4-5-14-29(3)24(31)17-19-15-18-16-20(30)6-7-21(18)22-8-11-27(2)23(26(19)22)9-12-28(27)13-10-25(32)33-28/h6-7,16,19,22-23,26,30H,4-5,8-15,17H2,1-3H3/t19?,22-,23+,26-,27+,28-/m1/s1.

What are the key properties of N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide?

N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide has a molecular weight of 453.62 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-5'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-N-methylacetamide is sourced from PubChem (CID 53321052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).