[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C37H46O13 — CID 3081235

IUPAC[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33-,36+,37-/m0/s1
InChIKeyJHPBZGSKESVROC-IGIVFXLZSA-N
MW698.76 g/mol
LogP4.04
Rot. Bonds7

About [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 3081235) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID3081235
Molecular FormulaC37H46O13
Molecular Weight698.76 g/mol
Exact Mass698.29
IUPAC Name[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33-,36+,37-/m0/s1
InChIKeyJHPBZGSKESVROC-IGIVFXLZSA-N
XLogP4.04
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 3081235) is [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is JHPBZGSKESVROC-IGIVFXLZSA-N. The full InChI is InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33-,36+,37-/m0/s1.
What are the key properties of [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 698.76 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 3081235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).