methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate

C26H32O8 — CID 139587407

IUPACmethyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@@](C)(O)C4=CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@]1(C(=O)OC)[C@@H](OC(C)=O)C2=O
InChIInChI=1S/C26H32O8/c1-13-23(5)12-17-24(6,26(13,21(30)32-8)20(19(23)29)33-14(2)27)10-9-15-16(25(17,7)31)11-18(28)34-22(15,3)4/h9,11,17,20,31H,1,10,12H2,2-8H3/t17-,20+,23-,24+,25+,26+/m1/s1
InChIKeyIIIVMNUBQBBBCC-OZVRMPIOSA-N
MW472.53 g/mol
LogP2.59
Rot. Bonds2

About methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate

methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate (PubChem CID 139587407) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
PubChem CID139587407
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Namemethyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@@](C)(O)C4=CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@]1(C(=O)OC)[C@@H](OC(C)=O)C2=O
InChIInChI=1S/C26H32O8/c1-13-23(5)12-17-24(6,26(13,21(30)32-8)20(19(23)29)33-14(2)27)10-9-15-16(25(17,7)31)11-18(28)34-22(15,3)4/h9,11,17,20,31H,1,10,12H2,2-8H3/t17-,20+,23-,24+,25+,26+/m1/s1
InChIKeyIIIVMNUBQBBBCC-OZVRMPIOSA-N
XLogP2.59
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The IUPAC name of methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate (CID 139587407) is methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate is C=C1[C@@]2(C)C[C@H]3[C@@](C)(O)C4=CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@]1(C(=O)OC)[C@@H](OC(C)=O)C2=O.
What is the InChIKey of methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The InChIKey is IIIVMNUBQBBBCC-OZVRMPIOSA-N. The full InChI is InChI=1S/C26H32O8/c1-13-23(5)12-17-24(6,26(13,21(30)32-8)20(19(23)29)33-14(2)27)10-9-15-16(25(17,7)31)11-18(28)34-22(15,3)4/h9,11,17,20,31H,1,10,12H2,2-8H3/t17-,20+,23-,24+,25+,26+/m1/s1.
What are the key properties of methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate is sourced from PubChem (CID 139587407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).