tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H49NO3 — CID 141200239

About tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141200239) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 141200239
• Molecular Formula: C28H49NO3
• Molecular Weight: 447.70 g/mol
• Exact Mass: 447.37
• IUPAC Name: tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CC(N)C(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC(O)[C@]12C
• InChI: InChI=1S/C28H49NO3/c1-17(15-23(29)25(31)32-26(2,3)4)20-12-13-21-19-11-10-18-9-7-8-14-27(18,5)22(19)16-24(30)28(20,21)6/h17-24,30H,7-16,29H2,1-6H3/t17-,18?,19+,20-,21+,22+,23?,24?,27+,28-/m1/s1
• InChIKey: OWOVFCQJLVBRCR-QQKBYGOTSA-N
• XLogP: 5.70
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 141200239) is tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CC(N)C(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC(O)[C@]12C.

What is the InChIKey of tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is OWOVFCQJLVBRCR-QQKBYGOTSA-N. The full InChI is InChI=1S/C28H49NO3/c1-17(15-23(29)25(31)32-26(2,3)4)20-12-13-21-19-11-10-18-9-7-8-14-27(18,5)22(19)16-24(30)28(20,21)6/h17-24,30H,7-16,29H2,1-6H3/t17-,18?,19+,20-,21+,22+,23?,24?,27+,28-/m1/s1.

What are the key properties of tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 447.70 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141200239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).