(E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid

C35H32N4O5 — CID 135926595

About (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid

(E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid (PubChem CID 135926595) has the molecular formula C35H32N4O5 and a molecular weight of 588.66 g/mol. Its IUPAC name is (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid
• PubChem CID: 135926595
• Molecular Formula: C35H32N4O5
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.24
• IUPAC Name: (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(O)=C4C(=O)OC)C(/C=C/C(=O)O)=C3C
• InChI: InChI=1S/C35H32N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,10-14,36,39,42H,1,9H2,2-7H3,(H,40,41)/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-
• InChIKey: IDRSFQQKNDPHRS-NDTADBPLSA-N
• XLogP: 7.40
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid?

The IUPAC name of (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid (CID 135926595) is (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid.

What is the SMILES notation for (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid?

The canonical SMILES for (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid is C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(O)=C4C(=O)OC)C(/C=C/C(=O)O)=C3C.

What is the InChIKey of (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid?

The InChIKey is IDRSFQQKNDPHRS-NDTADBPLSA-N. The full InChI is InChI=1S/C35H32N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,10-14,36,39,42H,1,9H2,2-7H3,(H,40,41)/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-.

What are the key properties of (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid?

(E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid has a molecular weight of 588.66 g/mol, XLogP of 7.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid is sourced from PubChem (CID 135926595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).