[(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

C37H44O14 — CID 5275791

IUPAC[(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
SMILESCC(=O)OC1[C@@]2(OC(C)=O)CC3=C([C@H](OC(C)=O)C(C)(C)C3=O)[C@]1(C)[C@H](OC(C)=O)[C@@]1(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C37H44O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,26-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,26+,27-,29-,30+,32-,33?,35+,36+,37+/m0/s1
InChIKeySWSXELQHTSGROU-BFWGZRPSSA-N
MW712.75 g/mol
LogP2.96
Rot. Bonds7

About [(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

[(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 (PubChem CID 5275791) has the molecular formula C37H44O14 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5275791
Molecular FormulaC37H44O14
Molecular Weight712.75 g/mol
Exact Mass712.27
IUPAC Name[(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
SMILESCC(=O)OC1[C@@]2(OC(C)=O)CC3=C([C@H](OC(C)=O)C(C)(C)C3=O)[C@]1(C)[C@H](OC(C)=O)[C@@]1(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C37H44O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,26-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,26+,27-,29-,30+,32-,33?,35+,36+,37+/m0/s1
InChIKeySWSXELQHTSGROU-BFWGZRPSSA-N
XLogP2.96
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 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

[(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,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
[(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
[(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
[(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,2R,3aR,4S,5Z,7S,11S,12E,13aS)-3a,4,11-triacetyloxy-7-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,7,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 162871631
[(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
(3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 78075281
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 163185748
[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163088285

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1[C@@]2(OC(C)=O)CC3=C([C@H](OC(C)=O)C(C)(C)C3=O)[C@]1(C)[C@H](OC(C)=O)[C@@]1(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is SWSXELQHTSGROU-BFWGZRPSSA-N. The full InChI is InChI=1S/C37H44O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,26-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,26+,27-,29-,30+,32-,33?,35+,36+,37+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 712.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5275791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).