ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate

C37H53N2O9P — CID 59801774

About ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate

ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate (PubChem CID 59801774) has the molecular formula C37H53N2O9P and a molecular weight of 700.81 g/mol. Its IUPAC name is ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
• PubChem CID: 59801774
• Molecular Formula: C37H53N2O9P
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.35
• IUPAC Name: ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
• SMILES: COc1ccc(NC(=O)CCO[C@@H]2CCC3C4CCc5cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc5C4CC[C@]32C)c(O)c1C(N)=O
• InChI: InChI=1S/C37H53N2O9P/c1-35(2,3)47-49(43,48-36(4,5)6)46-23-10-12-24-22(21-23)9-11-26-25(24)17-19-37(7)27(26)13-16-30(37)45-20-18-31(40)39-28-14-15-29(44-8)32(33(28)41)34(38)42/h10,12,14-15,21,25-27,30,41H,9,11,13,16-20H2,1-8H3,(H2,38,42)(H,39,40)/t25?,26?,27?,30-,37-/m1/s1
• InChIKey: BKORIVHLKUTCQJ-FGOQOVEZSA-N
• XLogP: 7.89
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate?

The IUPAC name of ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate (CID 59801774) is ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate.

What is the SMILES notation for ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate?

The canonical SMILES for ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate is COc1ccc(NC(=O)CCO[C@@H]2CCC3C4CCc5cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc5C4CC[C@]32C)c(O)c1C(N)=O.

What is the InChIKey of ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate?

The InChIKey is BKORIVHLKUTCQJ-FGOQOVEZSA-N. The full InChI is InChI=1S/C37H53N2O9P/c1-35(2,3)47-49(43,48-36(4,5)6)46-23-10-12-24-22(21-23)9-11-26-25(24)17-19-37(7)27(26)13-16-30(37)45-20-18-31(40)39-28-14-15-29(44-8)32(33(28)41)34(38)42/h10,12,14-15,21,25-27,30,41H,9,11,13,16-20H2,1-8H3,(H2,38,42)(H,39,40)/t25?,26?,27?,30-,37-/m1/s1.

What are the key properties of ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate?

ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate has a molecular weight of 700.81 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate is sourced from PubChem (CID 59801774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).