[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate

C42H54O12 — CID 155524221

About [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate

[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate (PubChem CID 155524221) has the molecular formula C42H54O12 and a molecular weight of 750.88 g/mol. Its IUPAC name is [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate.

Molecular Properties

• Compound Name: [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate
• PubChem CID: 155524221
• Molecular Formula: C42H54O12
• Molecular Weight: 750.88 g/mol
• Exact Mass: 750.36
• IUPAC Name: [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C2(OC(=O)CCCC)C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]3(C)[C@H](C[C@]1(C)[C@H]3[C@@H](OC(=O)CCCC)C(=O)OC)O2
• InChI: InChI=1S/C42H54O12/c1-9-12-14-30(43)50-33(37(47)48-8)34-40(6)22-29-41(34,7)27-16-18-39(5)28(20-32(45)51-35(39)25-17-19-49-23-25)26(27)21-42(53-29,54-31(44)15-13-10-2)38(40)52-36(46)24(4)11-3/h11,17,19-21,23,27,29,33-35,38H,9-10,12-16,18,22H2,1-8H3/b24-11+/t27-,29-,33+,34+,35-,38-,39+,40+,41-,42?/m0/s1
• InChIKey: MPMUXFMXAPDYAS-BXDOUMLYSA-N
• XLogP: 7.17
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.88
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
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 [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate?

The IUPAC name of [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate (CID 155524221) is [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate.

What is the SMILES notation for [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate?

The canonical SMILES for [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate is C/C=C(\C)C(=O)O[C@@H]1C2(OC(=O)CCCC)C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]3(C)[C@H](C[C@]1(C)[C@H]3[C@@H](OC(=O)CCCC)C(=O)OC)O2.

What is the InChIKey of [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate?

The InChIKey is MPMUXFMXAPDYAS-BXDOUMLYSA-N. The full InChI is InChI=1S/C42H54O12/c1-9-12-14-30(43)50-33(37(47)48-8)34-40(6)22-29-41(34,7)27-16-18-39(5)28(20-32(45)51-35(39)25-17-19-49-23-25)26(27)21-42(53-29,54-31(44)15-13-10-2)38(40)52-36(46)24(4)11-3/h11,17,19-21,23,27,29,33-35,38H,9-10,12-16,18,22H2,1-8H3/b24-11+/t27-,29-,33+,34+,35-,38-,39+,40+,41-,42?/m0/s1.

What are the key properties of [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate?

[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate has a molecular weight of 750.88 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate is sourced from PubChem (CID 155524221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).