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

C26H21BO6 — CID 23260602

IUPAC(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
SMILESCC[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C26H21BO6/c1-2-26-12-17-19(18(13-26)32-27(33-26)14-8-4-3-5-9-14)25(31)21-20(24(17)30)22(28)15-10-6-7-11-16(15)23(21)29/h3-11,18,30-31H,2,12-13H2,1H3/t18-,26-/m0/s1
InChIKeyMIIRDRIUFSCCGT-QYBDOPJKSA-N
MW440.26 g/mol
LogP3.45
Rot. Bonds2

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

(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione (PubChem CID 23260602) has the molecular formula C26H21BO6 and a molecular weight of 440.26 g/mol. Its IUPAC name is (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione.

Molecular Properties

Compound Name(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
PubChem CID23260602
Molecular FormulaC26H21BO6
Molecular Weight440.26 g/mol
Exact Mass440.14
IUPAC Name(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
SMILESCC[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O
InChIInChI=1S/C26H21BO6/c1-2-26-12-17-19(18(13-26)32-27(33-26)14-8-4-3-5-9-14)25(31)21-20(24(17)30)22(28)15-10-6-7-11-16(15)23(21)29/h3-11,18,30-31H,2,12-13H2,1H3/t18-,26-/m0/s1
InChIKeyMIIRDRIUFSCCGT-QYBDOPJKSA-N
XLogP3.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(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
[(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
[(1S,3S)-3-ethyl-5,12-dihydroxy-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
CID 70457653
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70457790
(7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 45260784
(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione
CID 22818600
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 58399701
(7S,9S)-9-amino-7-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 97302315

Frequently Asked Questions

What is the IUPAC name of (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione?
The IUPAC name of (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione (CID 23260602) is (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione.
What is the SMILES notation for (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione?
The canonical SMILES for (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione is CC[C@]12Cc3c(O)c4c(c(O)c3[C@H](C1)OB(c1ccccc1)O2)C(=O)c1ccccc1C4=O.
What is the InChIKey of (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione?
The InChIKey is MIIRDRIUFSCCGT-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H21BO6/c1-2-26-12-17-19(18(13-26)32-27(33-26)14-8-4-3-5-9-14)25(31)21-20(24(17)30)22(28)15-10-6-7-11-16(15)23(21)29/h3-11,18,30-31H,2,12-13H2,1H3/t18-,26-/m0/s1.
What are the key properties of (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione?
(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione has a molecular weight of 440.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione is sourced from PubChem (CID 23260602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).