[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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

C39H48O14 — CID 163186638

About [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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 163186638) has the molecular formula C39H48O14 and a molecular weight of 740.80 g/mol. Its IUPAC name is [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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: 163186638
• Molecular Formula: C39H48O14
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.30
• IUPAC Name: [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2[C@H](OC(C)=O)C(=O)OC
• InChI: InChI=1S/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3/b19-10+/t20-,25+,26+,27+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
• InChIKey: KSEZWHNEWCMXKZ-NANRVLCDSA-N
• XLogP: 3.73
• TPSA: 186.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.80
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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 163186638) is [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O4)[C@]3(C)[C@H]2[C@H](OC(C)=O)C(=O)OC.

What is the InChIKey of [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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 KSEZWHNEWCMXKZ-NANRVLCDSA-N. The full InChI is InChI=1S/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3/b19-10+/t20-,25+,26+,27+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1.

What are the key properties of [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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 740.80 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-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 163186638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).