(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one

C21H28O6 — CID 11440285

IUPAC(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H](O)[C@]3(C)OC(C)(C)O[C@@H]3[C@H]2O[C@H](C)c2ccccc21
InChIInChI=1S/C21H28O6/c1-11-13-8-6-7-9-14(13)12(2)25-19(23)15-10-16(22)21(5)18(17(15)24-11)26-20(3,4)27-21/h6-9,11-12,15-18,22H,10H2,1-5H3/t11-,12+,15+,16+,17+,18-,21+/m1/s1
InChIKeyUPLXOSKGWIGQSP-GBJURJOQSA-N
MW376.45 g/mol
LogP3.04
Rot. Bonds

About (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one

(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one (PubChem CID 11440285) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one.

Molecular Properties

Compound Name(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one
PubChem CID11440285
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H](O)[C@]3(C)OC(C)(C)O[C@@H]3[C@H]2O[C@H](C)c2ccccc21
InChIInChI=1S/C21H28O6/c1-11-13-8-6-7-9-14(13)12(2)25-19(23)15-10-16(22)21(5)18(17(15)24-11)26-20(3,4)27-21/h6-9,11-12,15-18,22H,10H2,1-5H3/t11-,12+,15+,16+,17+,18-,21+/m1/s1
InChIKeyUPLXOSKGWIGQSP-GBJURJOQSA-N
XLogP3.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one 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

Albiflorin
CID 24868421
(-)-Etharvensin
CID 177414
Phyllaemblic Acid Methy Ester
CID 45268813
[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 46883520
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,3S,4R,6S)-4-hydroxy-6,9-dimethyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]oxan-2-yl]methyl benzoate
CID 145954772
[(1R,3R,4R,6S,9R)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 15558591
Phyllaemblic acid
CID 45270496
Wailupemycin B
CID 10548038
Alibiflorin
CID 15558589
[(1R,4R)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 51346141
[4-Hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 162355
[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 11968455

Frequently Asked Questions

What is the IUPAC name of (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one?
The IUPAC name of (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one (CID 11440285) is (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one.
What is the SMILES notation for (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one?
The canonical SMILES for (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one is C[C@@H]1OC(=O)[C@H]2C[C@H](O)[C@]3(C)OC(C)(C)O[C@@H]3[C@H]2O[C@H](C)c2ccccc21.
What is the InChIKey of (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one?
The InChIKey is UPLXOSKGWIGQSP-GBJURJOQSA-N. The full InChI is InChI=1S/C21H28O6/c1-11-13-8-6-7-9-14(13)12(2)25-19(23)15-10-16(22)21(5)18(17(15)24-11)26-20(3,4)27-21/h6-9,11-12,15-18,22H,10H2,1-5H3/t11-,12+,15+,16+,17+,18-,21+/m1/s1.
What are the key properties of (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one?
(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one has a molecular weight of 376.45 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one is sourced from PubChem (CID 11440285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).