[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate

C43H50O11 — CID 23257139

About [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate

[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate (PubChem CID 23257139) has the molecular formula C43H50O11 and a molecular weight of 742.86 g/mol. Its IUPAC name is [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
• PubChem CID: 23257139
• Molecular Formula: C43H50O11
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.34
• IUPAC Name: [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C5=C(C)[C@@H](c6ccoc6)C[C@@H]5OC(OC(C)=O)C[C@@H]4[C@]1(C)[C@@H]32
• InChI: InChI=1S/C43H50O11/c1-23(2)40(47)53-33-20-32(50-25(4)44)41(6)22-49-37-38(41)42(33,7)31-19-35(51-26(5)45)52-30-18-29(28-16-17-48-21-28)24(3)36(30)43(31,8)39(37)54-34(46)15-14-27-12-10-9-11-13-27/h9-17,21,29-33,35,37-39H,1,18-20,22H2,2-8H3/b15-14+/t29-,30-,31+,32+,33-,35?,37+,38-,39+,41+,42-,43+/m0/s1
• InChIKey: OOZVXNMZBVNVRE-GGUMNSGCSA-N
• XLogP: 6.87
• TPSA: 136.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate?

The IUPAC name of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate (CID 23257139) is [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate?

The canonical SMILES for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C5=C(C)[C@@H](c6ccoc6)C[C@@H]5OC(OC(C)=O)C[C@@H]4[C@]1(C)[C@@H]32.

What is the InChIKey of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate?

The InChIKey is OOZVXNMZBVNVRE-GGUMNSGCSA-N. The full InChI is InChI=1S/C43H50O11/c1-23(2)40(47)53-33-20-32(50-25(4)44)41(6)22-49-37-38(41)42(33,7)31-19-35(51-26(5)45)52-30-18-29(28-16-17-48-21-28)24(3)36(30)43(31,8)39(37)54-34(46)15-14-27-12-10-9-11-13-27/h9-17,21,29-33,35,37-39H,1,18-20,22H2,2-8H3/b15-14+/t29-,30-,31+,32+,33-,35?,37+,38-,39+,41+,42-,43+/m0/s1.

What are the key properties of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate?

[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate has a molecular weight of 742.86 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 23257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).