methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate

C41H62O8 — CID 11490894

IUPACmethyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-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=C2C)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17-/t24-,26+,29-,30+,31-,35+,36-,37+,40-,41+/m1/s1
InChIKeyJXKZNYNPSVPPHD-FXDOGQKCSA-N
MW682.94 g/mol
LogP7.05
Rot. Bonds2

About methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate

methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate (PubChem CID 11490894) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate
PubChem CID11490894
Molecular FormulaC41H62O8
Molecular Weight682.94 g/mol
Exact Mass682.44
IUPAC Namemethyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-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=C2C)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17-/t24-,26+,29-,30+,31-,35+,36-,37+,40-,41+/m1/s1
InChIKeyJXKZNYNPSVPPHD-FXDOGQKCSA-N
XLogP7.05
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate?
The IUPAC name of methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate (CID 11490894) is methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-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=C2C)[C@](C)(O)C[C@@H]1O.
What is the InChIKey of methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate?
The InChIKey is JXKZNYNPSVPPHD-FXDOGQKCSA-N. The full InChI is InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17-/t24-,26+,29-,30+,31-,35+,36-,37+,40-,41+/m1/s1.
What are the key properties of methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate?
methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,8R,11R,15S,18R,21R,22R,23E,27R)-2,4-dihydroxy-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-5,23,28-triene-21-carboxylate is sourced from PubChem (CID 11490894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).