[(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

C44H71NO12 — CID 59945846

About [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

[(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 59945846) has the molecular formula C44H71NO12 and a molecular weight of 806.05 g/mol. Its IUPAC name is [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
• PubChem CID: 59945846
• Molecular Formula: C44H71NO12
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.50
• IUPAC Name: [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
• SMILES: C=CCC(C=C(C)C)C(=O)CC(O)C(C)C(OC(=O)C1CCCN1C(=O)C(=O)C1(O)OC(C(CC(C)C)OC)C(OC)CC1C)/C(C)=C/C1CCC(O)C(OC)C1
• InChI: InChI=1S/C44H71NO12/c1-12-14-31(19-25(2)3)35(48)24-34(47)29(8)39(27(6)21-30-16-17-33(46)36(23-30)53-9)56-43(51)32-15-13-18-45(32)42(50)41(49)44(52)28(7)22-38(55-11)40(57-44)37(54-10)20-26(4)5/h12,19,21,26,28-34,36-40,46-47,52H,1,13-18,20,22-24H2,2-11H3/b27-21+
• InChIKey: ROIXCGHYSVLMAU-SZXQPVLSSA-N
• XLogP: 4.89
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (CID 59945846) is [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is C=CCC(C=C(C)C)C(=O)CC(O)C(C)C(OC(=O)C1CCCN1C(=O)C(=O)C1(O)OC(C(CC(C)C)OC)C(OC)CC1C)/C(C)=C/C1CCC(O)C(OC)C1.

What is the InChIKey of [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?

The InChIKey is ROIXCGHYSVLMAU-SZXQPVLSSA-N. The full InChI is InChI=1S/C44H71NO12/c1-12-14-31(19-25(2)3)35(48)24-34(47)29(8)39(27(6)21-30-16-17-33(46)36(23-30)53-9)56-43(51)32-15-13-18-45(32)42(50)41(49)44(52)28(7)22-38(55-11)40(57-44)37(54-10)20-26(4)5/h12,19,21,26,28-34,36-40,46-47,52H,1,13-18,20,22-24H2,2-11H3/b27-21+.

What are the key properties of [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?

[(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 806.05 g/mol, XLogP of 4.89, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E)-5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-2,4,10-trimethyl-7-oxo-8-prop-2-enylundeca-1,9-dien-3-yl] 1-[2-[2-hydroxy-5-methoxy-6-(1-methoxy-3-methylbutyl)-3-methyloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59945846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).