(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione

C38H38F3N3O11 — CID 57294390

IUPAC(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN2CCN(c4cccc(C(F)(F)F)c4)CC2)cccc1C3=O
InChIInChI=1S/C38H38F3N3O11/c1-18-32(46)24(42-52)14-27(54-18)55-26-16-37(51,19(2)45)15-23-29(26)36(50)31-30(34(23)48)33(47)22-7-4-8-25(28(22)35(31)49)53-17-43-9-11-44(12-10-43)21-6-3-5-20(13-21)38(39,40)41/h3-8,13,18,24,26-27,42,48,50-52H,9-12,14-17H2,1-2H3/t18?,24?,26-,27?,37-/m0/s1
InChIKeyKVMCDEPRSUPNRI-GSTUSTGXSA-N
MW769.73 g/mol
LogP3.43
Rot. Bonds8

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 57294390) has the molecular formula C38H38F3N3O11 and a molecular weight of 769.73 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID57294390
Molecular FormulaC38H38F3N3O11
Molecular Weight769.73 g/mol
Exact Mass769.25
IUPAC Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN2CCN(c4cccc(C(F)(F)F)c4)CC2)cccc1C3=O
InChIInChI=1S/C38H38F3N3O11/c1-18-32(46)24(42-52)14-27(54-18)55-26-16-37(51,19(2)45)15-23-29(26)36(50)31-30(34(23)48)33(47)22-7-4-8-25(28(22)35(31)49)53-17-43-9-11-44(12-10-43)21-6-3-5-20(13-21)38(39,40)41/h3-8,13,18,24,26-27,42,48,50-52H,9-12,14-17H2,1-2H3/t18?,24?,26-,27?,37-/m0/s1
InChIKeyKVMCDEPRSUPNRI-GSTUSTGXSA-N
XLogP3.43
TPSA195.40 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.73
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione (CID 57294390) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN2CCN(c4cccc(C(F)(F)F)c4)CC2)cccc1C3=O.
What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is KVMCDEPRSUPNRI-GSTUSTGXSA-N. The full InChI is InChI=1S/C38H38F3N3O11/c1-18-32(46)24(42-52)14-27(54-18)55-26-16-37(51,19(2)45)15-23-29(26)36(50)31-30(34(23)48)33(47)22-7-4-8-25(28(22)35(31)49)53-17-43-9-11-44(12-10-43)21-6-3-5-20(13-21)38(39,40)41/h3-8,13,18,24,26-27,42,48,50-52H,9-12,14-17H2,1-2H3/t18?,24?,26-,27?,37-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 769.73 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methoxy]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 57294390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).