[(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate

C28H34O11 — CID 154723683

About [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate

[(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate (PubChem CID 154723683) has the molecular formula C28H34O11 and a molecular weight of 546.57 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
• PubChem CID: 154723683
• Molecular Formula: C28H34O11
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
• SMILES: C=CCOc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OCOC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2O
• InChI: InChI=1S/C28H34O11/c1-8-9-35-25-21-17(11-18(33-6)23(25)34-7)27(30)28(4,31)14(2)22(39-15(3)29)16-10-19-24(38-13-36-19)26(20(16)21)37-12-32-5/h8,10-11,14,22,27,30-31H,1,9,12-13H2,2-7H3/t14-,22+,27-,28-/m0/s1
• InChIKey: FOCCRZVQDYGNFH-VQKFNLKFSA-N
• XLogP: 3.69
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate?

The IUPAC name of [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate (CID 154723683) is [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate.

What is the SMILES notation for [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate?

The canonical SMILES for [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate is C=CCOc1c(OC)c(OC)cc2c1-c1c(cc3c(c1OCOC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2O.

What is the InChIKey of [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate?

The InChIKey is FOCCRZVQDYGNFH-VQKFNLKFSA-N. The full InChI is InChI=1S/C28H34O11/c1-8-9-35-25-21-17(11-18(33-6)23(25)34-7)27(30)28(4,31)14(2)22(39-15(3)29)16-10-19-24(38-13-36-19)26(20(16)21)37-12-32-5/h8,10-11,14,22,27,30-31H,1,9,12-13H2,2-7H3/t14-,22+,27-,28-/m0/s1.

What are the key properties of [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate?

[(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate has a molecular weight of 546.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,11R)-8,9-dihydroxy-4,5-dimethoxy-19-(methoxymethoxy)-9,10-dimethyl-3-prop-2-enoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate is sourced from PubChem (CID 154723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).