(E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid

C35H36N4O5 — CID 171392538

About (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid

(E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid (PubChem CID 171392538) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid
• PubChem CID: 171392538
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid
• SMILES: C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(/C=C/C(=O)O)c1C)C1=c3[nH]c(c(C)c3=C(O)[C@@H]1C(=O)OC)/C=c1\[nH]/c(c(C)c1CC)=C\2
• InChI: InChI=1S/C35H36N4O5/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/h8,10-11,13-14,31,36-39,42H,1,9,12H2,2-7H3,(H,40,41)/b11-10+,23-13-,27-14-/t31-/m1/s1
• InChIKey: ZKIXVRDMFFQUNX-WEILDJFXSA-N
• XLogP: 2.77
• TPSA: 146.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid (CID 171392538) is (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid is C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(/C=C/C(=O)O)c1C)C1=c3[nH]c(c(C)c3=C(O)[C@@H]1C(=O)OC)/C=c1\[nH]/c(c(C)c1CC)=C\2.

What is the InChIKey of (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid?

The InChIKey is ZKIXVRDMFFQUNX-WEILDJFXSA-N. The full InChI is InChI=1S/C35H36N4O5/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/h8,10-11,13-14,31,36-39,42H,1,9,12H2,2-7H3,(H,40,41)/b11-10+,23-13-,27-14-/t31-/m1/s1.

What are the key properties of (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid?

(E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid has a molecular weight of 592.70 g/mol, XLogP of 2.77, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R,9Z,13Z)-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(22),2(6),4,8(26),9,11,13,15,17,20-decaen-22-yl]prop-2-enoic acid is sourced from PubChem (CID 171392538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).