(4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C37H53NO7 — CID 118734612

About (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

(4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 118734612) has the molecular formula C37H53NO7 and a molecular weight of 623.83 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 118734612
• Molecular Formula: C37H53NO7
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.38
• IUPAC Name: (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C37H53NO7/c1-32(2)16-18-37(31(42)45-21-22-8-10-23(11-9-22)38(43)44)19-17-34(5)24(25(37)20-32)12-13-27-35(34,6)15-14-26-33(3,4)29(40)28(39)30(41)36(26,27)7/h8-12,25-30,39-41H,13-21H2,1-7H3/t25-,26-,27-,28+,29-,30-,34+,35+,36-,37-/m0/s1
• InChIKey: DQSXKOZVKUBSCF-UJKFIUSSSA-N
• XLogP: 6.74
• TPSA: 130.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 118734612) is (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is DQSXKOZVKUBSCF-UJKFIUSSSA-N. The full InChI is InChI=1S/C37H53NO7/c1-32(2)16-18-37(31(42)45-21-22-8-10-23(11-9-22)38(43)44)19-17-34(5)24(25(37)20-32)12-13-27-35(34,6)15-14-26-33(3,4)29(40)28(39)30(41)36(26,27)7/h8-12,25-30,39-41H,13-21H2,1-7H3/t25-,26-,27-,28+,29-,30-,34+,35+,36-,37-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

(4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 623.83 g/mol, XLogP of 6.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 118734612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).