[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate

C42H48O14 — CID 46854799

IUPAC[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
SMILESC=C(C)[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1
InChIKeyPBZPORJXTWDATQ-CXQXIBKHSA-N
MW776.83 g/mol
LogP4.30
Rot. Bonds9

About [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate

[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate (PubChem CID 46854799) has the molecular formula C42H48O14 and a molecular weight of 776.83 g/mol. Its IUPAC name is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
PubChem CID46854799
Molecular FormulaC42H48O14
Molecular Weight776.83 g/mol
Exact Mass776.30
IUPAC Name[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
SMILESC=C(C)[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1
InChIKeyPBZPORJXTWDATQ-CXQXIBKHSA-N
XLogP4.30
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-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,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate?
The IUPAC name of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate (CID 46854799) is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate.
What is the SMILES notation for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate?
The canonical SMILES for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate is C=C(C)[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate?
The InChIKey is PBZPORJXTWDATQ-CXQXIBKHSA-N. The full InChI is InChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1.
What are the key properties of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate?
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate has a molecular weight of 776.83 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetraacetyloxy-15-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate is sourced from PubChem (CID 46854799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).