[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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

C35H42O12 — CID 162903336

About [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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

[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 162903336) has the molecular formula C35H42O12 and a molecular weight of 654.71 g/mol. Its IUPAC name is [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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: [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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: 162903336
• Molecular Formula: C35H42O12
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.27
• IUPAC Name: [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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]1[C@]2(C)C[C@]3(O)[C@@]1(O)[C@H]1O[C@@]4(CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2CC(=O)OC
• InChI: InChI=1S/C35H42O12/c1-8-18(3)25(38)44-26-29(5)17-31(39)30(6,20(29)14-22(36)41-7)32-12-11-28(4)21(15-23(37)43-24(28)19-10-13-42-16-19)35(32)27(34(26,31)40)45-33(9-2,46-32)47-35/h8,10,13,15-16,20,24,26-27,39-40H,9,11-12,14,17H2,1-7H3/b18-8+/t20-,24-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: YXUIYDNZDJXDFI-WAAXGACWSA-N
• XLogP: 3.55
• TPSA: 160.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 162903336) is [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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]1[C@]2(C)C[C@]3(O)[C@@]1(O)[C@H]1O[C@@]4(CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2CC(=O)OC.

What is the InChIKey of [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 YXUIYDNZDJXDFI-WAAXGACWSA-N. The full InChI is InChI=1S/C35H42O12/c1-8-18(3)25(38)44-26-29(5)17-31(39)30(6,20(29)14-22(36)41-7)32-12-11-28(4)21(15-23(37)43-24(28)19-10-13-42-16-19)35(32)27(34(26,31)40)45-33(9-2,46-32)47-35/h8,10,13,15-16,20,24,26-27,39-40H,9,11-12,14,17H2,1-7H3/b18-8+/t20-,24-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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?

[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 654.71 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-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 162903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).