methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate

C26H34O7 — CID 170988890

IUPACmethyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-13-23(5)12-15-22(4)10-9-16(28)21(2,3)17(22)14(27)11-24(15,6)26(13,20(31)33-8)19(30)25(7,32)18(23)29/h9-10,14-15,17,27,32H,1,11-12H2,2-8H3/t14-,15-,17+,22-,23+,24-,25-,26-/m0/s1
InChIKeyJNICJSVLCZXARP-RIALSWAISA-N
MW458.55 g/mol
LogP2.19
Rot. Bonds1

About methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate

methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate (PubChem CID 170988890) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
PubChem CID170988890
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Namemethyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-13-23(5)12-15-22(4)10-9-16(28)21(2,3)17(22)14(27)11-24(15,6)26(13,20(31)33-8)19(30)25(7,32)18(23)29/h9-10,14-15,17,27,32H,1,11-12H2,2-8H3/t14-,15-,17+,22-,23+,24-,25-,26-/m0/s1
InChIKeyJNICJSVLCZXARP-RIALSWAISA-N
XLogP2.19
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate (CID 170988890) is methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate is C=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O.
What is the InChIKey of methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate?
The InChIKey is JNICJSVLCZXARP-RIALSWAISA-N. The full InChI is InChI=1S/C26H34O7/c1-13-23(5)12-15-22(4)10-9-16(28)21(2,3)17(22)14(27)11-24(15,6)26(13,20(31)33-8)19(30)25(7,32)18(23)29/h9-10,14-15,17,27,32H,1,11-12H2,2-8H3/t14-,15-,17+,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate?
methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate is sourced from PubChem (CID 170988890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).