[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate

C45H45NO11 — CID 10417755

IUPAC[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)c3ccccc3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C45H45NO11/c1-26-34(56-43(52)37(49)36(29-17-9-6-10-18-29)46-41(50)30-19-11-7-12-20-30)25-45(53)40(57-42(51)31-21-13-8-14-22-31)33-24-16-15-23-32(33)38(54-27(2)47)39(55-28(3)48)35(26)44(45,4)5/h6-24,34,36-40,49,53H,25H2,1-5H3,(H,46,50)/t34-,36-,37+,38+,39+,40-,45+/m0/s1
InChIKeyYFHJAERIYOJUMC-XBUWVEEBSA-N
MW775.85 g/mol
LogP6.06
Rot. Bonds10

About [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate

[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate (PubChem CID 10417755) has the molecular formula C45H45NO11 and a molecular weight of 775.85 g/mol. Its IUPAC name is [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate
PubChem CID10417755
Molecular FormulaC45H45NO11
Molecular Weight775.85 g/mol
Exact Mass775.30
IUPAC Name[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)c3ccccc3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C45H45NO11/c1-26-34(56-43(52)37(49)36(29-17-9-6-10-18-29)46-41(50)30-19-11-7-12-20-30)25-45(53)40(57-42(51)31-21-13-8-14-22-31)33-24-16-15-23-32(33)38(54-27(2)47)39(55-28(3)48)35(26)44(45,4)5/h6-24,34,36-40,49,53H,25H2,1-5H3,(H,46,50)/t34-,36-,37+,38+,39+,40-,45+/m0/s1
InChIKeyYFHJAERIYOJUMC-XBUWVEEBSA-N
XLogP6.06
TPSA174.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate?
The IUPAC name of [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate (CID 10417755) is [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate.
What is the SMILES notation for [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate?
The canonical SMILES for [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)c3ccccc3[C@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate?
The InChIKey is YFHJAERIYOJUMC-XBUWVEEBSA-N. The full InChI is InChI=1S/C45H45NO11/c1-26-34(56-43(52)37(49)36(29-17-9-6-10-18-29)46-41(50)30-19-11-7-12-20-30)25-45(53)40(57-42(51)31-21-13-8-14-22-31)33-24-16-15-23-32(33)38(54-27(2)47)39(55-28(3)48)35(26)44(45,4)5/h6-24,34,36-40,49,53H,25H2,1-5H3,(H,46,50)/t34-,36-,37+,38+,39+,40-,45+/m0/s1.
What are the key properties of [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate?
[(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate has a molecular weight of 775.85 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9R,10R,13S)-9,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-12,15,15-trimethyl-2-tricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraenyl] benzoate is sourced from PubChem (CID 10417755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).