3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea

C₃₅H₃₃N₅O₄ — CID 155737043

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea

3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea (PubChem CID 155737043) has the molecular formula C₃₅H₃₃N₅O₄ and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea
• PubChem CID: 155737043
• Molecular Formula: C₃₅H₃₃N₅O₄
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.25
• IUPAC Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea
• SMILES: C=C/C=C(\C=C)NC(=O)N(C)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
• InChI: InChI=1S/C35H33N5O4/c1-6-12-19(7-2)37-34(42)38(4)25-17-26-39-23-15-10-8-13-20(23)28-29-22(18-36-33(29)41)27-21-14-9-11-16-24(21)40(31(27)30(28)39)35(3,44-26)32(25)43-5/h6-16,25-26,32H,1-2,17-18H2,3-5H3,(H,36,41)(H,37,42)/b19-12+/t25-,26-,32-,35+/m1/s1
• InChIKey: PRZQMAFCJBOOEU-OSVARHDCSA-N
• XLogP: 6.03
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea?

The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea (CID 155737043) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea.

What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea?

The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea is C=C/C=C(\C=C)NC(=O)N(C)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.

What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea?

The InChIKey is PRZQMAFCJBOOEU-OSVARHDCSA-N. The full InChI is InChI=1S/C35H33N5O4/c1-6-12-19(7-2)37-34(42)38(4)25-17-26-39-23-15-10-8-13-20(23)28-29-22(18-36-33(29)41)27-21-14-9-11-16-24(21)40(31(27)30(28)39)35(3,44-26)32(25)43-5/h6-16,25-26,32H,1-2,17-18H2,3-5H3,(H,36,41)(H,37,42)/b19-12+/t25-,26-,32-,35+/m1/s1.

What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea?

3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea has a molecular weight of 587.68 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-1-methylurea is sourced from PubChem (CID 155737043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155737043 — identifiers, structure, computed properties (public domain)

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