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

C35H51NO9 — CID 177225616

About tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 177225616) has the molecular formula C35H51NO9 and a molecular weight of 629.79 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 177225616
• Molecular Formula: C35H51NO9
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.36
• IUPAC Name: tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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](CCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4C[C@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C35H51NO9/c1-20(7-14-30(39)45-33(2,3)4)25-12-13-26-31-27(19-29(38)35(25,26)6)34(5)16-15-24(17-21(34)18-28(31)37)44-32(40)43-23-10-8-22(9-11-23)36(41)42/h8-11,20-21,24-29,31,37-38H,7,12-19H2,1-6H3/t20-,21?,24-,25?,26?,27?,28?,29+,31?,34+,35-/m1/s1
• InChIKey: SLUJMMUDQBCURY-OPVWDREPSA-N
• XLogP: 6.84
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 177225616) is tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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](CCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4C[C@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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 SLUJMMUDQBCURY-OPVWDREPSA-N. The full InChI is InChI=1S/C35H51NO9/c1-20(7-14-30(39)45-33(2,3)4)25-12-13-26-31-27(19-29(38)35(25,26)6)34(5)16-15-24(17-21(34)18-28(31)37)44-32(40)43-23-10-8-22(9-11-23)36(41)42/h8-11,20-21,24-29,31,37-38H,7,12-19H2,1-6H3/t20-,21?,24-,25?,26?,27?,28?,29+,31?,34+,35-/m1/s1.

What are the key properties of tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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 629.79 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[(3R,7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-(4-nitrophenoxy)carbonyloxy-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 177225616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).