methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

C41H64O9 — CID 162933907

IUPACmethyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@H](O)C[C@](C)(O)[C@@H]3CC[C@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H64O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(47)49-9)17-25(4)13-14-35(46)40(8)16-15-36(50-40)39(7,48)21-34(37)45/h17,23-24,26,28-30,34-36,45-46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,35-,36-,39-,40-,41+/m0/s1
InChIKeyXXMUPBKTFLDAKN-CSPWNIEISA-N
MW700.95 g/mol
LogP6.24
Rot. Bonds2

About methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (PubChem CID 162933907) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
PubChem CID162933907
Molecular FormulaC41H64O9
Molecular Weight700.95 g/mol
Exact Mass700.46
IUPAC Namemethyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@H](O)C[C@](C)(O)[C@@H]3CC[C@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H64O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(47)49-9)17-25(4)13-14-35(46)40(8)16-15-36(50-40)39(7,48)21-34(37)45/h17,23-24,26,28-30,34-36,45-46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,35-,36-,39-,40-,41+/m0/s1
InChIKeyXXMUPBKTFLDAKN-CSPWNIEISA-N
XLogP6.24
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate with MolForge

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Related Compounds

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Ximaolide F
CID 52920792
Bisglaucumlide A
CID 16083073
Bisglaucumlide E
CID 44140533
Bisglaucumlide I
CID 44140535
13-Deoxytedanolide
CID 16040283
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,26Z)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,26-pentaen-21-yl] acetate
CID 155515635
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27S)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23-tetraen-21-yl] acetate
CID 155528435
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
CID 155532149
[(1S,2S,3Z,7S,8R,18R,19R,20R,21S,23E,27Z)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
CID 155551576

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The IUPAC name of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (CID 162933907) is methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@H](O)C[C@](C)(O)[C@@H]3CC[C@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12.
What is the InChIKey of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The InChIKey is XXMUPBKTFLDAKN-CSPWNIEISA-N. The full InChI is InChI=1S/C41H64O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(47)49-9)17-25(4)13-14-35(46)40(8)16-15-36(50-40)39(7,48)21-34(37)45/h17,23-24,26,28-30,34-36,45-46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,35-,36-,39-,40-,41+/m0/s1.
What are the key properties of methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate has a molecular weight of 700.95 g/mol, XLogP of 6.24, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate is sourced from PubChem (CID 162933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).