12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C39H38FNO15 — CID 67121421

IUPAC12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(O)c2ccc(F)cc2)O[C@H]1C
InChIInChI=1S/C39H38FNO15/c1-14-10-16-11-23(43)39(55-5)34(48)25-19(33(47)38(39,52)27(16)29(45)24(14)36(49)50)12-20-26(28(25)44)21(42)13-22(37(20,51)17-6-8-18(40)9-7-17)41-35-32(54-4)30(46)31(53-3)15(2)56-35/h6-10,12-13,15,23,30-32,35,41,43-46,51-52H,11H2,1-5H3,(H,49,50)/t15-,23?,30+,31-,32+,35-,37?,38?,39?/m0/s1
InChIKeyCIPKIHWLZGMYAQ-OFNQTQIVSA-N
MW779.72 g/mol
LogP0.85
Rot. Bonds7

About 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 67121421) has the molecular formula C39H38FNO15 and a molecular weight of 779.72 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID67121421
Molecular FormulaC39H38FNO15
Molecular Weight779.72 g/mol
Exact Mass779.22
IUPAC Name12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(O)c2ccc(F)cc2)O[C@H]1C
InChIInChI=1S/C39H38FNO15/c1-14-10-16-11-23(43)39(55-5)34(48)25-19(33(47)38(39,52)27(16)29(45)24(14)36(49)50)12-20-26(28(25)44)21(42)13-22(37(20,51)17-6-8-18(40)9-7-17)41-35-32(54-4)30(46)31(53-3)15(2)56-35/h6-10,12-13,15,23,30-32,35,41,43-46,51-52H,11H2,1-5H3,(H,49,50)/t15-,23?,30+,31-,32+,35-,37?,38?,39?/m0/s1
InChIKeyCIPKIHWLZGMYAQ-OFNQTQIVSA-N
XLogP0.85
TPSA258.84 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.72
LogP ≤ 50.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 67121421) is 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(O)c2ccc(F)cc2)O[C@H]1C.
What is the InChIKey of 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is CIPKIHWLZGMYAQ-OFNQTQIVSA-N. The full InChI is InChI=1S/C39H38FNO15/c1-14-10-16-11-23(43)39(55-5)34(48)25-19(33(47)38(39,52)27(16)29(45)24(14)36(49)50)12-20-26(28(25)44)21(42)13-22(37(20,51)17-6-8-18(40)9-7-17)41-35-32(54-4)30(46)31(53-3)15(2)56-35/h6-10,12-13,15,23,30-32,35,41,43-46,51-52H,11H2,1-5H3,(H,49,50)/t15-,23?,30+,31-,32+,35-,37?,38?,39?/m0/s1.
What are the key properties of 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 779.72 g/mol, XLogP of 0.85, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 67121421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).