methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate

C32H50O3 — CID 134154131

IUPACmethyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)C(=O)OC
InChIInChI=1S/C32H50O3/c1-20(22(3)27(34)35-8)9-10-21(2)23-13-15-30(7)25-12-11-24-28(4,5)26(33)14-16-31(24)19-32(25,31)18-17-29(23,30)6/h21-25H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,29-,30+,31-,32+/m1/s1
InChIKeyGZLGLDJWZDRXCP-UATFPWQZSA-N
MW482.75 g/mol
LogP7.78
Rot. Bonds6

About methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate

methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate (PubChem CID 134154131) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
PubChem CID134154131
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Namemethyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)C(=O)OC
InChIInChI=1S/C32H50O3/c1-20(22(3)27(34)35-8)9-10-21(2)23-13-15-30(7)25-12-11-24-28(4,5)26(33)14-16-31(24)19-32(25,31)18-17-29(23,30)6/h21-25H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,29-,30+,31-,32+/m1/s1
InChIKeyGZLGLDJWZDRXCP-UATFPWQZSA-N
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate?
The IUPAC name of methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate (CID 134154131) is methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate.
What is the SMILES notation for methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate?
The canonical SMILES for methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate?
The InChIKey is GZLGLDJWZDRXCP-UATFPWQZSA-N. The full InChI is InChI=1S/C32H50O3/c1-20(22(3)27(34)35-8)9-10-21(2)23-13-15-30(7)25-12-11-24-28(4,5)26(33)14-16-31(24)19-32(25,31)18-17-29(23,30)6/h21-25H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,29-,30+,31-,32+/m1/s1.
What are the key properties of methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate?
methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate has a molecular weight of 482.75 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate is sourced from PubChem (CID 134154131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).