[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate

C39H45NO12 — CID 162675960

IUPAC[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(=O)c4cccnc4)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]1[C@@H]1[C@H](C[C@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C39H45NO12/c1-20-17-39(47)29(30(20)50-34(45)25-14-11-15-40-18-25)32(51-33(44)24-12-9-8-10-13-24)38(19-48-21(2)41)27(49-22(3)42)16-26-28(36(26,5)6)31(38)37(7,35(39)46)52-23(4)43/h8-15,18,20,26-32,47H,16-17,19H2,1-7H3/t20-,26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m0/s1
InChIKeyLWBNSFIXEUYFOM-HKNKHILASA-N
MW719.78 g/mol
LogP3.90
Rot. Bonds8

About [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate

[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate (PubChem CID 162675960) has the molecular formula C39H45NO12 and a molecular weight of 719.78 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
PubChem CID162675960
Molecular FormulaC39H45NO12
Molecular Weight719.78 g/mol
Exact Mass719.29
IUPAC Name[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(=O)c4cccnc4)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]1[C@@H]1[C@H](C[C@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C39H45NO12/c1-20-17-39(47)29(30(20)50-34(45)25-14-11-15-40-18-25)32(51-33(44)24-12-9-8-10-13-24)38(19-48-21(2)41)27(49-22(3)42)16-26-28(36(26,5)6)31(38)37(7,35(39)46)52-23(4)43/h8-15,18,20,26-32,47H,16-17,19H2,1-7H3/t20-,26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m0/s1
InChIKeyLWBNSFIXEUYFOM-HKNKHILASA-N
XLogP3.90
TPSA181.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate (CID 162675960) is [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate is CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(=O)c4cccnc4)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]1[C@@H]1[C@H](C[C@H]2OC(C)=O)C1(C)C.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate?
The InChIKey is LWBNSFIXEUYFOM-HKNKHILASA-N. The full InChI is InChI=1S/C39H45NO12/c1-20-17-39(47)29(30(20)50-34(45)25-14-11-15-40-18-25)32(51-33(44)24-12-9-8-10-13-24)38(19-48-21(2)41)27(49-22(3)42)16-26-28(36(26,5)6)31(38)37(7,35(39)46)52-23(4)43/h8-15,18,20,26-32,47H,16-17,19H2,1-7H3/t20-,26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate?
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate has a molecular weight of 719.78 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-2-benzoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] pyridine-3-carboxylate is sourced from PubChem (CID 162675960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).