(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C33H45NO5 — CID 167652990

About (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 167652990) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• PubChem CID: 167652990
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
• SMILES: CO[C@@]1(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)/C1=N\CC(C)=O
• InChI: InChI=1S/C33H45NO5/c1-20(35)19-34-26-23(36)17-22-21(33(26,7)39-8)9-10-24-30(22,4)14-16-32(6)25-18-29(3,27(37)38)12-11-28(25,2)13-15-31(24,32)5/h9-10,17,25H,11-16,18-19H2,1-8H3,(H,37,38)/b34-26+/t25-,28-,29-,30+,31-,32+,33+/m1/s1
• InChIKey: QVRUXXWXCMVLPB-HPGNDWOLSA-N
• XLogP: 6.30
• TPSA: 93.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 167652990) is (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

What is the SMILES notation for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The canonical SMILES for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CO[C@@]1(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)/C1=N\CC(C)=O.

What is the InChIKey of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

The InChIKey is QVRUXXWXCMVLPB-HPGNDWOLSA-N. The full InChI is InChI=1S/C33H45NO5/c1-20(35)19-34-26-23(36)17-22-21(33(26,7)39-8)9-10-24-30(22,4)14-16-32(6)25-18-29(3,27(37)38)12-11-28(25,2)13-15-31(24,32)5/h9-10,17,25H,11-16,18-19H2,1-8H3,(H,37,38)/b34-26+/t25-,28-,29-,30+,31-,32+,33+/m1/s1.

What are the key properties of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?

(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 535.73 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 167652990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).