[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate

C33H42O10 — CID 162929513

IUPAC[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@@]3(OC(C)=O)C[C@]12C
InChIInChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22+,23-,24+,25-,28-,30-,31-,32+,33-/m1/s1
InChIKeyIEQTVHJLWRGNIY-GYOIMAIBSA-N
MW598.69 g/mol
LogP3.81
Rot. Bonds5

About [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate

[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate (PubChem CID 162929513) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID162929513
Molecular FormulaC33H42O10
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@@]3(OC(C)=O)C[C@]12C
InChIInChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22+,23-,24+,25-,28-,30-,31-,32+,33-/m1/s1
InChIKeyIEQTVHJLWRGNIY-GYOIMAIBSA-N
XLogP3.81
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,8S,9R,11S)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
CID 5275791
[(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
[(1R,2R,3R,4S,5S,7R,8R,9R,11S,16R)-2,8,11,16-tetraacetyloxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
CID 102387706
[(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
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate
CID 162828291
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[(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
CID 162926802
[(1S,3R,4S,6R,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032439

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate?
The IUPAC name of [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate (CID 162929513) is [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate?
The canonical SMILES for [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate is CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@@]3(OC(C)=O)C[C@]12C.
What is the InChIKey of [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate?
The InChIKey is IEQTVHJLWRGNIY-GYOIMAIBSA-N. The full InChI is InChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22+,23-,24+,25-,28-,30-,31-,32+,33-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate?
[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate has a molecular weight of 598.69 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate is sourced from PubChem (CID 162929513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).