[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate

C31H40O11 — CID 16681611

IUPAC[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](C1C=C(C)C(=O)O1)[C@@H](C)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@@]21[C@H]3O
InChIInChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3/t14-,16-,17?,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1
InChIKeyHDIWNHSQZDRDDE-XMBUFGGLSA-N
MW588.65 g/mol
LogP1.75
Rot. Bonds4

About [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate

[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate (PubChem CID 16681611) has the molecular formula C31H40O11 and a molecular weight of 588.65 g/mol. Its IUPAC name is [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
PubChem CID16681611
Molecular FormulaC31H40O11
Molecular Weight588.65 g/mol
Exact Mass588.26
IUPAC Name[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](C1C=C(C)C(=O)O1)[C@@H](C)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@@]21[C@H]3O
InChIInChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3/t14-,16-,17?,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1
InChIKeyHDIWNHSQZDRDDE-XMBUFGGLSA-N
XLogP1.75
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate?
The IUPAC name of [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate (CID 16681611) is [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate?
The canonical SMILES for [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate is CC(=O)O[C@H](C1C=C(C)C(=O)O1)[C@@H](C)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@@]21[C@H]3O.
What is the InChIKey of [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate?
The InChIKey is HDIWNHSQZDRDDE-XMBUFGGLSA-N. The full InChI is InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3/t14-,16-,17?,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1.
What are the key properties of [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate?
[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate has a molecular weight of 588.65 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate is sourced from PubChem (CID 16681611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).