[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H40O9 — CID 163569141

IUPAC[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1CC(O)[C@]1(C)C(=O)C(C)(CO)C3=C(C)CCC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
InChIInChI=1S/C31H40O9/c1-17-12-13-31(37)24(39-25(35)19-10-8-7-9-11-19)23-29(6,26(36)28(5,15-32)22(17)27(31,3)4)20(34)14-21-30(23,16-38-21)40-18(2)33/h7-11,20-21,23-24,32,34,37H,12-16H2,1-6H3/t20?,21?,23?,24?,28?,29-,30-,31?/m0/s1
InChIKeyFXTAOMVBXWIDKZ-ZWPDFNRRSA-N
MW556.65 g/mol
LogP2.75
Rot. Bonds4

About [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 163569141) has the molecular formula C31H40O9 and a molecular weight of 556.65 g/mol. Its IUPAC name is [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID163569141
Molecular FormulaC31H40O9
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1CC(O)[C@]1(C)C(=O)C(C)(CO)C3=C(C)CCC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
InChIInChI=1S/C31H40O9/c1-17-12-13-31(37)24(39-25(35)19-10-8-7-9-11-19)23-29(6,26(36)28(5,15-32)22(17)27(31,3)4)20(34)14-21-30(23,16-38-21)40-18(2)33/h7-11,20-21,23-24,32,34,37H,12-16H2,1-6H3/t20?,21?,23?,24?,28?,29-,30-,31?/m0/s1
InChIKeyFXTAOMVBXWIDKZ-ZWPDFNRRSA-N
XLogP2.75
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129012168
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1R,2S,3R,4S,7S,9S,10R,12R,15R,16S)-4-acetyloxy-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162964655
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 19000751

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 163569141) is [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12COC1CC(O)[C@]1(C)C(=O)C(C)(CO)C3=C(C)CCC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.
What is the InChIKey of [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is FXTAOMVBXWIDKZ-ZWPDFNRRSA-N. The full InChI is InChI=1S/C31H40O9/c1-17-12-13-31(37)24(39-25(35)19-10-8-7-9-11-19)23-29(6,26(36)28(5,15-32)22(17)27(31,3)4)20(34)14-21-30(23,16-38-21)40-18(2)33/h7-11,20-21,23-24,32,34,37H,12-16H2,1-6H3/t20?,21?,23?,24?,28?,29-,30-,31?/m0/s1.
What are the key properties of [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 556.65 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 163569141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).