methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

C26H38O7 — CID 139590223

IUPACmethyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3C/C=C(/C)[C@H]2O[C@H]1C
InChIInChI=1S/C26H38O7/c1-13(2)18-17-10-9-15(4)22-20(19(16(5)32-22)24(28)31-8)21(27)14(3)11-12-26(17,6)33-25(29)23(18)30-7/h9,13-14,16-17,19-20,22H,10-12H2,1-8H3/b15-9-/t14-,16+,17+,19+,20-,22-,26-/m1/s1
InChIKeyLSTJWLLNXDOMDA-HQJBUUCBSA-N
MW462.58 g/mol
LogP4.00
Rot. Bonds3

About methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate (PubChem CID 139590223) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
PubChem CID139590223
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Namemethyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3C/C=C(/C)[C@H]2O[C@H]1C
InChIInChI=1S/C26H38O7/c1-13(2)18-17-10-9-15(4)22-20(19(16(5)32-22)24(28)31-8)21(27)14(3)11-12-26(17,6)33-25(29)23(18)30-7/h9,13-14,16-17,19-20,22H,10-12H2,1-8H3/b15-9-/t14-,16+,17+,19+,20-,22-,26-/m1/s1
InChIKeyLSTJWLLNXDOMDA-HQJBUUCBSA-N
XLogP4.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The IUPAC name of methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate (CID 139590223) is methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The canonical SMILES for methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate is COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3C/C=C(/C)[C@H]2O[C@H]1C.
What is the InChIKey of methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The InChIKey is LSTJWLLNXDOMDA-HQJBUUCBSA-N. The full InChI is InChI=1S/C26H38O7/c1-13(2)18-17-10-9-15(4)22-20(19(16(5)32-22)24(28)31-8)21(27)14(3)11-12-26(17,6)33-25(29)23(18)30-7/h9,13-14,16-17,19-20,22H,10-12H2,1-8H3/b15-9-/t14-,16+,17+,19+,20-,22-,26-/m1/s1.
What are the key properties of methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3Z,5S,7S,8R,9S,11R,14R)-17-methoxy-4,7,11,14-tetramethyl-10,16-dioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate is sourced from PubChem (CID 139590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).