methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate

C44H55NO6 — CID 11650539

About methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate

methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate (PubChem CID 11650539) has the molecular formula C44H55NO6 and a molecular weight of 693.92 g/mol. Its IUPAC name is methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate
• PubChem CID: 11650539
• Molecular Formula: C44H55NO6
• Molecular Weight: 693.92 g/mol
• Exact Mass: 693.40
• IUPAC Name: methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate
• SMILES: C=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)OC)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O
• InChI: InChI=1S/C44H55NO6/c1-22(2)34-37(48)32-31-25(28-21-40(4,5)51-41(6,7)33(28)36(31)47)20-26-27-19-24-14-15-29-42(8,17-12-13-23(3)39(49)50-11)30(46)16-18-43(29,9)44(24,10)38(27)45(34)35(26)32/h12-13,17,20-21,24,29-30,33-34,36,46-47H,1,14-16,18-19H2,2-11H3/b17-12+,23-13+
• InChIKey: GXQVUYCPGXDGED-WJCXXMICSA-N
• XLogP: 8.27
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.92
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate?

The IUPAC name of methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate (CID 11650539) is methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate is C=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)OC)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O.

What is the InChIKey of methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate?

The InChIKey is GXQVUYCPGXDGED-WJCXXMICSA-N. The full InChI is InChI=1S/C44H55NO6/c1-22(2)34-37(48)32-31-25(28-21-40(4,5)51-41(6,7)33(28)36(31)47)20-26-27-19-24-14-15-29-42(8,17-12-13-23(3)39(49)50-11)30(46)16-18-43(29,9)44(24,10)38(27)45(34)35(26)32/h12-13,17,20-21,24,29-30,33-34,36,46-47H,1,14-16,18-19H2,2-11H3/b17-12+,23-13+.

What are the key properties of methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate?

methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate has a molecular weight of 693.92 g/mol, XLogP of 8.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 11650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).