methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

C41H64O9 — CID 24762829

IUPACmethyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3
InChIInChI=1S/C41H64O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h17,23-24,26,28,30-31,35-37,45,47-48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1
InChIKeyADIMUHWAVBFFLS-XZVUEUMLSA-N
MW700.95 g/mol
LogP6.24
Rot. Bonds2

About methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (PubChem CID 24762829) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
PubChem CID24762829
Molecular FormulaC41H64O9
Molecular Weight700.95 g/mol
Exact Mass700.46
IUPAC Namemethyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3
InChIInChI=1S/C41H64O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h17,23-24,26,28,30-31,35-37,45,47-48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1
InChIKeyADIMUHWAVBFFLS-XZVUEUMLSA-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 (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate with MolForge

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Related Compounds

Methyl Tortuoate B
CID 11331392
Nyalolide
CID 11764087
Diepoxynyalolide
CID 24762830
Ximaolide F
CID 52920792
Bisglaucumlide A
CID 16083073
Bisglaucumlide B
CID 16083074
Bisglaucumlide C
CID 16083075
Bisglaucumlide D
CID 16083076
Bisglaucumlide K
CID 44138726
Bisglaucumlide E
CID 44140533
Bisglaucumlide I
CID 44140535
methyl tortuoate A
CID 11490894

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The IUPAC name of methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate (CID 24762829) is methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3.
What is the InChIKey of methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
The InChIKey is ADIMUHWAVBFFLS-XZVUEUMLSA-N. The full InChI is InChI=1S/C41H64O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h17,23-24,26,28,30-31,35-37,45,47-48H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1.
What are the key properties of methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate?
methyl (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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 (1R,2S,3S,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate is sourced from PubChem (CID 24762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).