[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate

C28H40O12 — CID 162924473

IUPAC[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@]4(C)[C@@H]1[C@@]32C
InChIInChI=1S/C28H40O12/c1-10-6-15(38-26-22(35)21(34)20(33)16(9-29)39-26)25(36)28(5)13(10)7-17-27(4)14(8-18(31)40-17)11(2)19(32)23(24(27)28)37-12(3)30/h10-11,13-17,20-24,26,29,33-35H,6-9H2,1-5H3/t10-,11-,13+,14+,15+,16-,17-,20-,21+,22-,23-,24+,26-,27-,28+/m1/s1
InChIKeyXKACBRVXTXAVGU-UHIOOOSUSA-N
MW568.62 g/mol
LogP-0.49
Rot. Bonds4

About [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate

[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate (PubChem CID 162924473) has the molecular formula C28H40O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
PubChem CID162924473
Molecular FormulaC28H40O12
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@]4(C)[C@@H]1[C@@]32C
InChIInChI=1S/C28H40O12/c1-10-6-15(38-26-22(35)21(34)20(33)16(9-29)39-26)25(36)28(5)13(10)7-17-27(4)14(8-18(31)40-17)11(2)19(32)23(24(27)28)37-12(3)30/h10-11,13-17,20-24,26,29,33-35H,6-9H2,1-5H3/t10-,11-,13+,14+,15+,16-,17-,20-,21+,22-,23-,24+,26-,27-,28+/m1/s1
InChIKeyXKACBRVXTXAVGU-UHIOOOSUSA-N
XLogP-0.49
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-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

6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 11365720
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56776284
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate?
The IUPAC name of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate (CID 162924473) is [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate?
The canonical SMILES for [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate is CC(=O)O[C@@H]1C(=O)[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@]4(C)[C@@H]1[C@@]32C.
What is the InChIKey of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate?
The InChIKey is XKACBRVXTXAVGU-UHIOOOSUSA-N. The full InChI is InChI=1S/C28H40O12/c1-10-6-15(38-26-22(35)21(34)20(33)16(9-29)39-26)25(36)28(5)13(10)7-17-27(4)14(8-18(31)40-17)11(2)19(32)23(24(27)28)37-12(3)30/h10-11,13-17,20-24,26,29,33-35H,6-9H2,1-5H3/t10-,11-,13+,14+,15+,16-,17-,20-,21+,22-,23-,24+,26-,27-,28+/m1/s1.
What are the key properties of [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate?
[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate has a molecular weight of 568.62 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate is sourced from PubChem (CID 162924473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).