[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate

C43H50O12 — CID 162838195

IUPAC[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](CC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]23CO[C@@]1(C)[C@H]2[C@]1(C)[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O
InChIInChI=1S/C43H50O12/c1-8-29(45)52-38-41(7)37-40(6)28(20-30(46)55-39(40,4)5)32(53-35(48)25-15-11-9-12-16-25)33(47)42(37,22-51-41)34(54-36(49)26-17-13-10-14-18-26)31-27(19-24(3)44)23(2)21-43(31,38)50/h9-18,23,27-28,31-32,34,37-38,50H,8,19-22H2,1-7H3/t23-,27-,28-,31-,32-,34+,37+,38-,40-,41-,42-,43+/m0/s1
InChIKeyNNKXUSSFFGEAOZ-CNXJDWDRSA-N
MW758.86 g/mol
LogP5.08
Rot. Bonds8

About [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate

[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate (PubChem CID 162838195) has the molecular formula C43H50O12 and a molecular weight of 758.86 g/mol. Its IUPAC name is [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
PubChem CID162838195
Molecular FormulaC43H50O12
Molecular Weight758.86 g/mol
Exact Mass758.33
IUPAC Name[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](CC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]23CO[C@@]1(C)[C@H]2[C@]1(C)[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O
InChIInChI=1S/C43H50O12/c1-8-29(45)52-38-41(7)37-40(6)28(20-30(46)55-39(40,4)5)32(53-35(48)25-15-11-9-12-16-25)33(47)42(37,22-51-41)34(54-36(49)26-17-13-10-14-18-26)31-27(19-24(3)44)23(2)21-43(31,38)50/h9-18,23,27-28,31-32,34,37-38,50H,8,19-22H2,1-7H3/t23-,27-,28-,31-,32-,34+,37+,38-,40-,41-,42-,43+/m0/s1
InChIKeyNNKXUSSFFGEAOZ-CNXJDWDRSA-N
XLogP5.08
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate with MolForge

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Related Compounds

[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
CID 163028139
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 124928797
[(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 129361440
[1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 3766351
[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
CID 85146060
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
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(4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate
CID 75220890
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate
CID 74941768
[(1R,2R,3R,4S,5S,7R,8S,9S,10S,14R,16S)-1,16-diacetyloxy-2-(2-acetyloxyacetyl)oxy-7,8,9-trihydroxy-5,12,12-trimethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 164626134

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The IUPAC name of [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate (CID 162838195) is [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate.
What is the SMILES notation for [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The canonical SMILES for [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate is CCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](CC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]23CO[C@@]1(C)[C@H]2[C@]1(C)[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O.
What is the InChIKey of [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The InChIKey is NNKXUSSFFGEAOZ-CNXJDWDRSA-N. The full InChI is InChI=1S/C43H50O12/c1-8-29(45)52-38-41(7)37-40(6)28(20-30(46)55-39(40,4)5)32(53-35(48)25-15-11-9-12-16-25)33(47)42(37,22-51-41)34(54-36(49)26-17-13-10-14-18-26)31-27(19-24(3)44)23(2)21-43(31,38)50/h9-18,23,27-28,31-32,34,37-38,50H,8,19-22H2,1-7H3/t23-,27-,28-,31-,32-,34+,37+,38-,40-,41-,42-,43+/m0/s1.
What are the key properties of [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate has a molecular weight of 758.86 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate is sourced from PubChem (CID 162838195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).