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

C45H48O13 — CID 162957483

IUPAC[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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(O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[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/C45H48O13/c1-24(2)43(51)35(55-38(48)29-17-11-8-12-18-29)26(4)44(52)32-23-25(3)34(53-27(5)46)45(32)41(57-40(50)31-21-15-10-16-22-31)42(7,58-45)36(33(44)37(43)54-28(6)47)56-39(49)30-19-13-9-14-20-30/h8-22,25-26,32-37,41,51-52H,1,23H2,2-7H3/t25-,26+,32-,33-,34-,35-,36-,37+,41+,42+,43-,44-,45+/m0/s1
InChIKeyPSXZYAUXLWIPEU-JNSFAXORSA-N
MW796.87 g/mol
LogP5.03
Rot. Bonds9

About [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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 162957483) has the molecular formula C45H48O13 and a molecular weight of 796.87 g/mol. Its IUPAC name is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
PubChem CID162957483
Molecular FormulaC45H48O13
Molecular Weight796.87 g/mol
Exact Mass796.31
IUPAC Name[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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(O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[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/C45H48O13/c1-24(2)43(51)35(55-38(48)29-17-11-8-12-18-29)26(4)44(52)32-23-25(3)34(53-27(5)46)45(32)41(57-40(50)31-21-15-10-16-22-31)42(7,58-45)36(33(44)37(43)54-28(6)47)56-39(49)30-19-13-9-14-20-30/h8-22,25-26,32-37,41,51-52H,1,23H2,2-7H3/t25-,26+,32-,33-,34-,35-,36-,37+,41+,42+,43-,44-,45+/m0/s1
InChIKeyPSXZYAUXLWIPEU-JNSFAXORSA-N
XLogP5.03
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.87
LogP ≤ 55.03
H-Bond Donors ≤ 52
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,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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

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Related Compounds

[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
CID 46854800
(3,7-diacetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-19-yl) benzoate
CID 162908751
[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
CID 86576332
[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,17S,19R)-3-acetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-19-phenylmethoxy-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-7-yl] acetate
CID 86576333
[(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate
CID 162822791
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 75026315
[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 163011326
[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162885790
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate (CID 162957483) is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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(O)[C@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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 PSXZYAUXLWIPEU-JNSFAXORSA-N. The full InChI is InChI=1S/C45H48O13/c1-24(2)43(51)35(55-38(48)29-17-11-8-12-18-29)26(4)44(52)32-23-25(3)34(53-27(5)46)45(32)41(57-40(50)31-21-15-10-16-22-31)42(7,58-45)36(33(44)37(43)54-28(6)47)56-39(49)30-19-13-9-14-20-30/h8-22,25-26,32-37,41,51-52H,1,23H2,2-7H3/t25-,26+,32-,33-,34-,35-,36-,37+,41+,42+,43-,44-,45+/m0/s1.
What are the key properties of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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 796.87 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-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 162957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).