methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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

C45H68O11 — CID 25155275

IUPACmethyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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)=C1[C@H]2/C=C(/C)CC[C@H]2O[C@@H](CC[C@]2(C)OC(C)=O)[C@](C)(O)C[C@H]1OC(C)=O
InChIInChI=1S/C45H68O11/c1-25(2)32-22-35(48)28(5)14-12-13-26(3)20-36(49)33-21-29(6)41-34(45(33,23-37(32)50)42(51)53-11)19-27(4)15-16-40-44(10,56-31(8)47)18-17-39(55-40)43(9,52)24-38(41)54-30(7)46/h19,25-26,28,32-34,38-40,52H,12-18,20-24H2,1-11H3/b27-19-/t26-,28+,32-,33+,34-,38-,39+,40-,43-,44+,45+/m1/s1
InChIKeyJJCYFFDBFYPTHQ-VQDMICQXSA-N
MW785.03 g/mol
LogP7.39
Rot. Bonds4

About methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 25155275) has the molecular formula C45H68O11 and a molecular weight of 785.03 g/mol. Its IUPAC name is methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 CID25155275
Molecular FormulaC45H68O11
Molecular Weight785.03 g/mol
Exact Mass784.48
IUPAC Namemethyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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)=C1[C@H]2/C=C(/C)CC[C@H]2O[C@@H](CC[C@]2(C)OC(C)=O)[C@](C)(O)C[C@H]1OC(C)=O
InChIInChI=1S/C45H68O11/c1-25(2)32-22-35(48)28(5)14-12-13-26(3)20-36(49)33-21-29(6)41-34(45(33,23-37(32)50)42(51)53-11)19-27(4)15-16-40-44(10,56-31(8)47)18-17-39(55-40)43(9,52)24-38(41)54-30(7)46/h19,25-26,28,32-34,38-40,52H,12-18,20-24H2,1-11H3/b27-19-/t26-,28+,32-,33+,34-,38-,39+,40-,43-,44+,45+/m1/s1
InChIKeyJJCYFFDBFYPTHQ-VQDMICQXSA-N
XLogP7.39
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 25155275) is methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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)=C1[C@H]2/C=C(/C)CC[C@H]2O[C@@H](CC[C@]2(C)OC(C)=O)[C@](C)(O)C[C@H]1OC(C)=O.
What is the InChIKey of methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 JJCYFFDBFYPTHQ-VQDMICQXSA-N. The full InChI is InChI=1S/C45H68O11/c1-25(2)32-22-35(48)28(5)14-12-13-26(3)20-36(49)33-21-29(6)41-34(45(33,23-37(32)50)42(51)53-11)19-27(4)15-16-40-44(10,56-31(8)47)18-17-39(55-40)43(9,52)24-38(41)54-30(7)46/h19,25-26,28,32-34,38-40,52H,12-18,20-24H2,1-11H3/b27-19-/t26-,28+,32-,33+,34-,38-,39+,40-,43-,44+,45+/m1/s1.
What are the key properties of methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 785.03 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,8R,11R,15S,18R,21R,22R,23E,27R,28S)-4,28-diacetyloxy-2-hydroxy-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 25155275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).