[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate

C41H60O8 — CID 25210638

IUPAC[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate
SMILESCC(=O)OC1C/C(C)=C/CC/C(C)=C\C(=O)[C@@]23C(=O)O[C@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@H](CC/C(C)=C\[C@@H]13)O2
InChIInChI=1S/C41H60O8/c1-23(2)36-32(47-28(7)42)20-24(3)11-10-12-25(4)21-33(43)41-30-19-26(5)13-14-34-40(9,46)18-16-35(48-34)39(8,45)17-15-29(30)27(6)22-31(41)37(36)49-38(41)44/h11,19,21,23,30-32,34-37,45-46H,10,12-18,20,22H2,1-9H3/b24-11+,25-21-,26-19-/t30-,31-,32?,34-,35+,36+,37-,39-,40+,41-/m0/s1
InChIKeyBXCXUURNULBVLW-PFUYVXFYSA-N
MW680.92 g/mol
LogP7.27
Rot. Bonds2

About [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate

[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate (PubChem CID 25210638) has the molecular formula C41H60O8 and a molecular weight of 680.92 g/mol. Its IUPAC name is [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate
PubChem CID25210638
Molecular FormulaC41H60O8
Molecular Weight680.92 g/mol
Exact Mass680.43
IUPAC Name[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate
SMILESCC(=O)OC1C/C(C)=C/CC/C(C)=C\C(=O)[C@@]23C(=O)O[C@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@H](CC/C(C)=C\[C@@H]13)O2
InChIInChI=1S/C41H60O8/c1-23(2)36-32(47-28(7)42)20-24(3)11-10-12-25(4)21-33(43)41-30-19-26(5)13-14-34-40(9,46)18-16-35(48-34)39(8,45)17-15-29(30)27(6)22-31(41)37(36)49-38(41)44/h11,19,21,23,30-32,34-37,45-46H,10,12-18,20,22H2,1-9H3/b24-11+,25-21-,26-19-/t30-,31-,32?,34-,35+,36+,37-,39-,40+,41-/m0/s1
InChIKeyBXCXUURNULBVLW-PFUYVXFYSA-N
XLogP7.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,7R,8R,11S,12S,18R,19S,20S,21S)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
CID 163071242
[(1S,2R,3E,7R,8R,11S,12S,18R,19S,20S,21S,23E,27Z)-21-acetyloxy-12-hydroxy-4,8,12,16,23,27-hexamethyl-29,31-dioxo-20-propan-2-yl-32,33-dioxapentacyclo[17.11.2.18,11.01,18.02,15]tritriaconta-3,15,23,27-tetraen-7-yl] acetate
CID 71658694
[(1S,2S,3Z,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 155527991
methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-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-5,10,14,23-tetraene-21-carboxylate
CID 44826068
methyl (1R,2S,3S,8S,10E,14E,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-5,10,14,23-tetraene-21-carboxylate
CID 177388000
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
methyl 3-acetyloxy-2,28-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-diene-21-carboxylate
CID 73091281
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162901065
[9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
CID 72825229
[(5S,8Z,11S,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 177461921
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate?
The IUPAC name of [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate (CID 25210638) is [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate.
What is the SMILES notation for [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate?
The canonical SMILES for [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate is CC(=O)OC1C/C(C)=C/CC/C(C)=C\C(=O)[C@@]23C(=O)O[C@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@H](CC/C(C)=C\[C@@H]13)O2.
What is the InChIKey of [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate?
The InChIKey is BXCXUURNULBVLW-PFUYVXFYSA-N. The full InChI is InChI=1S/C41H60O8/c1-23(2)36-32(47-28(7)42)20-24(3)11-10-12-25(4)21-33(43)41-30-19-26(5)13-14-34-40(9,46)18-16-35(48-34)39(8,45)17-15-29(30)27(6)22-31(41)37(36)49-38(41)44/h11,19,21,23,30-32,34-37,45-46H,10,12-18,20,22H2,1-9H3/b24-11+,25-21-,26-19-/t30-,31-,32?,34-,35+,36+,37-,39-,40+,41-/m0/s1.
What are the key properties of [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate?
[(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate has a molecular weight of 680.92 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3E,7S,8R,11R,12S,18R,19S,20R,23E,27Z)-8,12-dihydroxy-4,8,12,16,23,27-hexamethyl-29,30-dioxo-20-propan-2-yl-31,32-dioxapentacyclo[17.10.2.17,11.01,18.02,15]dotriaconta-3,15,23,27-tetraen-21-yl] acetate is sourced from PubChem (CID 25210638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).