[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate

C30H25BO8 — CID 23260601

IUPAC[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate
SMILESCC[C@]12Cc3c(OC(C)=O)c4c(c(OC(C)=O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C30H25BO8/c1-4-30-14-21-23(22(15-30)38-31(39-30)18-10-6-5-7-11-18)29(37-17(3)33)25-24(28(21)36-16(2)32)26(34)19-12-8-9-13-20(19)27(25)35/h5-13,22H,4,14-15H2,1-3H3/t22-,30-/m0/s1
InChIKeyLFKGFNOKHRWXBT-CHJDUVSTSA-N
MW524.33 g/mol
LogP3.89
Rot. Bonds4

About [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate

[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate (PubChem CID 23260601) has the molecular formula C30H25BO8 and a molecular weight of 524.33 g/mol. Its IUPAC name is [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate.

Molecular Properties

Compound Name[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate
PubChem CID23260601
Molecular FormulaC30H25BO8
Molecular Weight524.33 g/mol
Exact Mass524.16
IUPAC Name[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate
SMILESCC[C@]12Cc3c(OC(C)=O)c4c(c(OC(C)=O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C30H25BO8/c1-4-30-14-21-23(22(15-30)38-31(39-30)18-10-6-5-7-11-18)29(37-17(3)33)25-24(28(21)36-16(2)32)26(34)19-12-8-9-13-20(19)27(25)35/h5-13,22H,4,14-15H2,1-3H3/t22-,30-/m0/s1
InChIKeyLFKGFNOKHRWXBT-CHJDUVSTSA-N
XLogP3.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate?
The IUPAC name of [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate (CID 23260601) is [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate.
What is the SMILES notation for [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate?
The canonical SMILES for [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate is CC[C@]12Cc3c(OC(C)=O)c4c(c(OC(C)=O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O.
What is the InChIKey of [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate?
The InChIKey is LFKGFNOKHRWXBT-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H25BO8/c1-4-30-14-21-23(22(15-30)38-31(39-30)18-10-6-5-7-11-18)29(37-17(3)33)25-24(28(21)36-16(2)32)26(34)19-12-8-9-13-20(19)27(25)35/h5-13,22H,4,14-15H2,1-3H3/t22-,30-/m0/s1.
What are the key properties of [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate?
[(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate has a molecular weight of 524.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S)-3-acetyloxy-17-ethyl-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-14-yl] acetate is sourced from PubChem (CID 23260601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).