[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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

C31H38O12 — CID 154723657

About [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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 154723657) has the molecular formula C31H38O12 and a molecular weight of 602.63 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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: 154723657
• Molecular Formula: C31H38O12
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.24
• IUPAC Name: [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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(c2OCOC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O
• InChI: InChI=1S/C31H38O12/c1-10-15(2)30(33)43-29-19-12-20(36-7)25(37-8)27(38-9)23(19)22-18(24(42-17(4)32)16(3)31(29,5)34)11-21-26(41-14-39-21)28(22)40-13-35-6/h10-12,16,24,29,34H,13-14H2,1-9H3/b15-10-/t16-,24+,29-,31-/m0/s1
• InChIKey: NEUBRQQUVFCZCP-QCWIFORLSA-N
• XLogP: 4.65
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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 154723657) is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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(c2OCOC)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-19-(methoxymethoxy)-9,10-dimethyl-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 NEUBRQQUVFCZCP-QCWIFORLSA-N. The full InChI is InChI=1S/C31H38O12/c1-10-15(2)30(33)43-29-19-12-20(36-7)25(37-8)27(38-9)23(19)22-18(24(42-17(4)32)16(3)31(29,5)34)11-21-26(41-14-39-21)28(22)40-13-35-6/h10-12,16,24,29,34H,13-14H2,1-9H3/b15-10-/t16-,24+,29-,31-/m0/s1.

What are the key properties of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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-19-(methoxymethoxy)-9,10-dimethyl-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 602.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-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 154723657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).