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

C35H32N4O6 — CID 136901802

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

(Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid (PubChem CID 136901802) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid
• PubChem CID: 136901802
• Molecular Formula: C35H32N4O6
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.23
• IUPAC Name: (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid
• SMILES: C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@](O)(C(=O)OC)/C(=C5/N=C(/C=2)C(C)=C5/C=C\C(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C35H32N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,10-14,36,42,44H,1,9H2,2-7H3,(H,40,41)/b11-10-,22-12-,26-13-,27-14-,31-30+/t35-/m0/s1
• InChIKey: JNRZCMXRRLCCDU-OCUDUIRQSA-N
• XLogP: 3.73
• TPSA: 156.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid (CID 136901802) is (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@](O)(C(=O)OC)/C(=C5/N=C(/C=2)C(C)=C5/C=C\C(=O)O)C4=N3)C(CC)=C1C.

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

The InChIKey is JNRZCMXRRLCCDU-OCUDUIRQSA-N. The full InChI is InChI=1S/C35H32N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,10-14,36,42,44H,1,9H2,2-7H3,(H,40,41)/b11-10-,22-12-,26-13-,27-14-,31-30+/t35-/m0/s1.

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

(Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid has a molecular weight of 604.66 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(3S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid is sourced from PubChem (CID 136901802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).