[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

C36H40O11Se — CID 154723680

About [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 154723680) has the molecular formula C36H40O11Se and a molecular weight of 727.66 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 154723680
• Molecular Formula: C36H40O11Se
• Molecular Weight: 727.66 g/mol
• Exact Mass: 728.17
• IUPAC Name: [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC[Se]c2ccccc2)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O
• InChI: InChI=1S/C36H40O11Se/c1-9-19(2)35(38)47-34-24-16-25(40-6)30(41-7)32(42-8)28(24)27-23(29(46-21(4)37)20(3)36(34,5)39)15-26-31(44-17-43-26)33(27)45-18-48-22-13-11-10-12-14-22/h9-16,20,29,34,39H,17-18H2,1-8H3/b19-9-/t20-,29+,34-,36-/m0/s1
• InChIKey: PJSRCHOGJOSDGD-HPEKYOOJSA-N
• XLogP: 5.03
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate (CID 154723680) is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC[Se]c2ccccc2)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O.

What is the InChIKey of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is PJSRCHOGJOSDGD-HPEKYOOJSA-N. The full InChI is InChI=1S/C36H40O11Se/c1-9-19(2)35(38)47-34-24-16-25(40-6)30(41-7)32(42-8)28(24)27-23(29(46-21(4)37)20(3)36(34,5)39)15-26-31(44-17-43-26)33(27)45-18-48-22-13-11-10-12-14-22/h9-16,20,29,34,39H,17-18H2,1-8H3/b19-9-/t20-,29+,34-,36-/m0/s1.

What are the key properties of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate?

[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 727.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-19-(phenylselanylmethoxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 154723680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).