[(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium

C32H51NO8V — CID 161264639

About [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium

[(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium (PubChem CID 161264639) has the molecular formula C32H51NO8V and a molecular weight of 628.70 g/mol. Its IUPAC name is [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium.

Molecular Properties

• Compound Name: [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium
• PubChem CID: 161264639
• Molecular Formula: C32H51NO8V
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.31
• IUPAC Name: [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium
• SMILES: COC(C(=O)OC1CC2(O)C(C)C3[C@]4(OC(C)=O)COC4C[C@H](C)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)C(C)N(C)C.[V]
• InChI: InChI=1S/C32H51NO8.V/c1-16-13-23-31(15-39-23,41-21(6)34)26-19(4)32(37)14-22(40-28(36)25(38-12)20(5)33(10)11)17(2)24(29(32,7)8)18(3)27(35)30(16,26)9;/h16,18-20,22-23,25-26,37H,13-15H2,1-12H3;/t16-,18+,19?,20?,22?,23?,25?,26?,30+,31-,32?;/m0./s1
• InChIKey: VDAAENUYDOWWAW-VJDAXBFWSA-N
• XLogP: 3.56
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium?

The IUPAC name of [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium (CID 161264639) is [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium.

What is the SMILES notation for [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium?

The canonical SMILES for [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium is COC(C(=O)OC1CC2(O)C(C)C3[C@]4(OC(C)=O)COC4C[C@H](C)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)C(C)N(C)C.[V].

What is the InChIKey of [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium?

The InChIKey is VDAAENUYDOWWAW-VJDAXBFWSA-N. The full InChI is InChI=1S/C32H51NO8.V/c1-16-13-23-31(15-39-23,41-21(6)34)26-19(4)32(37)14-22(40-28(36)25(38-12)20(5)33(10)11)17(2)24(29(32,7)8)18(3)27(35)30(16,26)9;/h16,18-20,22-23,25-26,37H,13-15H2,1-12H3;/t16-,18+,19?,20?,22?,23?,25?,26?,30+,31-,32?;/m0./s1.

What are the key properties of [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium?

[(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium has a molecular weight of 628.70 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,9S,10R,12R)-4-acetyloxy-1-hydroxy-2,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate;vanadium is sourced from PubChem (CID 161264639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).