[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate

C39H56O16 — CID 161446444

IUPAC[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@H](O)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O)C2=C(C)[C@H](C)C[C@@H]21.CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](O)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H30O9.C18H26O7/c1-6-7-15(24)28-14-9-19(4,30-11(3)22)12-8-13(23)10(2)16(12)17-21(14,27)20(5,26)18(25)29-17;1-8-6-11-13(9(8)2)14-18(23,17(5,22)15(21)24-14)12(20)7-16(11,4)25-10(3)19/h12-14,17,23,26-27H,6-9H2,1-5H3;8,11-12,14,20,22-23H,6-7H2,1-5H3/t12-,13+,14-,17-,19-,20+,21+;8-,11+,12+,14+,16+,17-,18-/m01/s1
InChIKeyVZYKWSBIWNVTJP-STZXCWAISA-N
MW780.86 g/mol
LogP0.98
Rot. Bonds5

About [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate

[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate (PubChem CID 161446444) has the molecular formula C39H56O16 and a molecular weight of 780.86 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate
PubChem CID161446444
Molecular FormulaC39H56O16
Molecular Weight780.86 g/mol
Exact Mass780.36
IUPAC Name[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)C[C@H](O)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O)C2=C(C)[C@H](C)C[C@@H]21.CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](O)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H30O9.C18H26O7/c1-6-7-15(24)28-14-9-19(4,30-11(3)22)12-8-13(23)10(2)16(12)17-21(14,27)20(5,26)18(25)29-17;1-8-6-11-13(9(8)2)14-18(23,17(5,22)15(21)24-14)12(20)7-16(11,4)25-10(3)19/h12-14,17,23,26-27H,6-9H2,1-5H3;8,11-12,14,20,22-23H,6-7H2,1-5H3/t12-,13+,14-,17-,19-,20+,21+;8-,11+,12+,14+,16+,17-,18-/m01/s1
InChIKeyVZYKWSBIWNVTJP-STZXCWAISA-N
XLogP0.98
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.86
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-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

Thapsigargin
CID 446378
Thapsigargicin
CID 10258363
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((2S)-2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl (2Z)-2-methyl-2-butenoate
CID 5281503
Debutanoylthapsigargin
CID 5472806
(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(Acetyloxy)-3a,4-Bis(Butanoyloxy)-3-Hydroxy-3,6,9-Trimethyl-8-{[(2e)-2-Methylbut-2-Enoyl]oxy}-2-Oxo-2,3,3a,4,5,6,6a,7,8,9b-Decahydroazuleno[4,5-B]furan-7-Yl Octanoate
CID 71655677
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 145984843
Thapsivillosin F
CID 10436703
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 16753551
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-(butyryloxy)-3,3a,6-trihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
CID 52943584
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
CID 49866893
12-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-12-oxododecanoic acid
CID 11331513
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] octanoate
CID 52942385

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate (CID 161446444) is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate is CC(=O)O[C@@]1(C)C[C@H](O)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O)C2=C(C)[C@H](C)C[C@@H]21.CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](O)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate?
The InChIKey is VZYKWSBIWNVTJP-STZXCWAISA-N. The full InChI is InChI=1S/C21H30O9.C18H26O7/c1-6-7-15(24)28-14-9-19(4,30-11(3)22)12-8-13(23)10(2)16(12)17-21(14,27)20(5,26)18(25)29-17;1-8-6-11-13(9(8)2)14-18(23,17(5,22)15(21)24-14)12(20)7-16(11,4)25-10(3)19/h12-14,17,23,26-27H,6-9H2,1-5H3;8,11-12,14,20,22-23H,6-7H2,1-5H3/t12-,13+,14-,17-,19-,20+,21+;8-,11+,12+,14+,16+,17-,18-/m01/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate?
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate has a molecular weight of 780.86 g/mol, XLogP of 0.98, 5 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate is sourced from PubChem (CID 161446444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).