[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate

C28H23BO8 — CID 23260632

IUPAC[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C28H23BO8/c1-14(35-15(2)30)28-12-19-21(20(13-28)36-29(37-28)16-8-4-3-5-9-16)27(34)23-22(26(19)33)24(31)17-10-6-7-11-18(17)25(23)32/h3-11,14,20,33-34H,12-13H2,1-2H3/t14-,20-,28-/m0/s1
InChIKeyZDGUDIXVXWZLDM-CFMXGFMOSA-N
MW498.30 g/mol
LogP2.99
Rot. Bonds3

About [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate

[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate (PubChem CID 23260632) has the molecular formula C28H23BO8 and a molecular weight of 498.30 g/mol. Its IUPAC name is [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate
PubChem CID23260632
Molecular FormulaC28H23BO8
Molecular Weight498.30 g/mol
Exact Mass498.15
IUPAC Name[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C28H23BO8/c1-14(35-15(2)30)28-12-19-21(20(13-28)36-29(37-28)16-8-4-3-5-9-16)27(34)23-22(26(19)33)24(31)17-10-6-7-11-18(17)25(23)32/h3-11,14,20,33-34H,12-13H2,1-2H3/t14-,20-,28-/m0/s1
InChIKeyZDGUDIXVXWZLDM-CFMXGFMOSA-N
XLogP2.99
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate (CID 23260632) is [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O.
What is the InChIKey of [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate?
The InChIKey is ZDGUDIXVXWZLDM-CFMXGFMOSA-N. The full InChI is InChI=1S/C28H23BO8/c1-14(35-15(2)30)28-12-19-21(20(13-28)36-29(37-28)16-8-4-3-5-9-16)27(34)23-22(26(19)33)24(31)17-10-6-7-11-18(17)25(23)32/h3-11,14,20,33-34H,12-13H2,1-2H3/t14-,20-,28-/m0/s1.
What are the key properties of [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate?
[(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate has a molecular weight of 498.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,17S)-3,14-dihydroxy-5,12-dioxo-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-17-yl]ethyl] acetate is sourced from PubChem (CID 23260632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).