[(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate

C38H46O13 — CID 101396719

About [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate

[(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate (PubChem CID 101396719) has the molecular formula C38H46O13 and a molecular weight of 710.77 g/mol. Its IUPAC name is [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 101396719
• Molecular Formula: C38H46O13
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.29
• IUPAC Name: [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C2(OC(C)=O)C3OC4(C(C)C)OC35C3=CC(=O)O[C@@H](c6ccoc6)[C@]3(C)CCC5(O4)[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)CC23O
• InChI: InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30?,31+,32+,33+,34?,35?,36?,37?,38?/m0/s1
• InChIKey: HVBVLFPWEDYRDF-PCMPJOAHSA-N
• XLogP: 4.37
• TPSA: 166.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate (CID 101396719) is [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C2(OC(C)=O)C3OC4(C(C)C)OC35C3=CC(=O)O[C@@H](c6ccoc6)[C@]3(C)CCC5(O4)[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)CC23O.

What is the InChIKey of [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate?

The InChIKey is HVBVLFPWEDYRDF-PCMPJOAHSA-N. The full InChI is InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30?,31+,32+,33+,34?,35?,36?,37?,38?/m0/s1.

What are the key properties of [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate?

[(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate has a molecular weight of 710.77 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,14S,16R,18R,19S,20R,22S)-15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101396719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).