methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate

C33H47NO9 — CID 54289618

About methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate

methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate (PubChem CID 54289618) has the molecular formula C33H47NO9 and a molecular weight of 601.74 g/mol. Its IUPAC name is methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate
• PubChem CID: 54289618
• Molecular Formula: C33H47NO9
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.33
• IUPAC Name: methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H47NO9/c1-18(5-10-29(38)43-17-20-7-6-19(31(39)42-4)13-26(20)34(40)41)23-8-9-24-30-25(16-28(37)33(23,24)3)32(2)12-11-22(35)14-21(32)15-27(30)36/h6-7,13,18,21-25,27-28,30,35-37H,5,8-12,14-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,27-,28+,30+,32+,33-/m1/s1
• InChIKey: RWOQKOLYFRXPMX-ODSHCVSRSA-N
• XLogP: 4.80
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate?

The IUPAC name of methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate (CID 54289618) is methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate.

What is the SMILES notation for methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate?

The canonical SMILES for methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate?

The InChIKey is RWOQKOLYFRXPMX-ODSHCVSRSA-N. The full InChI is InChI=1S/C33H47NO9/c1-18(5-10-29(38)43-17-20-7-6-19(31(39)42-4)13-26(20)34(40)41)23-8-9-24-30-25(16-28(37)33(23,24)3)32(2)12-11-22(35)14-21(32)15-27(30)36/h6-7,13,18,21-25,27-28,30,35-37H,5,8-12,14-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,27-,28+,30+,32+,33-/m1/s1.

What are the key properties of methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate?

methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate has a molecular weight of 601.74 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-nitro-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]benzoate is sourced from PubChem (CID 54289618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).