[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid

C38H34B2O12 — CID 70478526

IUPAC[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1C(=O)c1ccccc1C3=O)[C@@H](OB(O)c1ccccc1)C[C@](OB(O)c1ccccc1)(C(C)OC(C)=O)C2
InChIInChI=1S/C38H34B2O12/c1-21(48-22(2)41)38(52-40(47)26-15-9-6-10-16-26)19-29-31(30(20-38)51-39(46)25-13-7-5-8-14-25)37(50-24(4)43)33-32(36(29)49-23(3)42)34(44)27-17-11-12-18-28(27)35(33)45/h5-18,21,30,46-47H,19-20H2,1-4H3/t21?,30-,38-/m0/s1
InChIKeyJTEALOOYKMKOJG-PPTYFTENSA-N
MW704.30 g/mol
LogP2.80
Rot. Bonds10

About [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid

[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid (PubChem CID 70478526) has the molecular formula C38H34B2O12 and a molecular weight of 704.30 g/mol. Its IUPAC name is [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid.

Molecular Properties

Compound Name[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
PubChem CID70478526
Molecular FormulaC38H34B2O12
Molecular Weight704.30 g/mol
Exact Mass704.22
IUPAC Name[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1C(=O)c1ccccc1C3=O)[C@@H](OB(O)c1ccccc1)C[C@](OB(O)c1ccccc1)(C(C)OC(C)=O)C2
InChIInChI=1S/C38H34B2O12/c1-21(48-22(2)41)38(52-40(47)26-15-9-6-10-16-26)19-29-31(30(20-38)51-39(46)25-13-7-5-8-14-25)37(50-24(4)43)33-32(36(29)49-23(3)42)34(44)27-17-11-12-18-28(27)35(33)45/h5-18,21,30,46-47H,19-20H2,1-4H3/t21?,30-,38-/m0/s1
InChIKeyJTEALOOYKMKOJG-PPTYFTENSA-N
XLogP2.80
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?
The IUPAC name of [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid (CID 70478526) is [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid.
What is the SMILES notation for [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?
The canonical SMILES for [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid is CC(=O)Oc1c2c(c(OC(C)=O)c3c1C(=O)c1ccccc1C3=O)[C@@H](OB(O)c1ccccc1)C[C@](OB(O)c1ccccc1)(C(C)OC(C)=O)C2.
What is the InChIKey of [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?
The InChIKey is JTEALOOYKMKOJG-PPTYFTENSA-N. The full InChI is InChI=1S/C38H34B2O12/c1-21(48-22(2)41)38(52-40(47)26-15-9-6-10-16-26)19-29-31(30(20-38)51-39(46)25-13-7-5-8-14-25)37(50-24(4)43)33-32(36(29)49-23(3)42)34(44)27-17-11-12-18-28(27)35(33)45/h5-18,21,30,46-47H,19-20H2,1-4H3/t21?,30-,38-/m0/s1.
What are the key properties of [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid?
[(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid has a molecular weight of 704.30 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-5,12-diacetyloxy-3-(1-acetyloxyethyl)-3-[hydroxy(phenyl)boranyl]oxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy-phenylborinic acid is sourced from PubChem (CID 70478526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).