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

C39H38FNO15 — CID 123700795

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]imino-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]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 123700795) 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]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• PubChem CID: 123700795
• Molecular Formula: C39H38FNO15
• Molecular Weight: 779.72 g/mol
• Exact Mass: 779.22
• IUPAC Name: 12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](N=C2CC(=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
• InChI: 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/h6-10,12,15,23,30-32,35,43-46,51-52H,11,13H2,1-5H3,(H,49,50)/t15-,23?,30+,31-,32+,35-,37?,38?,39?/m0/s1
• InChIKey: XRFVKRVYDDGQMQ-OFNQTQIVSA-N
• XLogP: 1.21
• TPSA: 259.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.72
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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]imino-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]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 123700795) 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]imino-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]imino-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]imino-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](N=C2CC(=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]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The InChIKey is XRFVKRVYDDGQMQ-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/h6-10,12,15,23,30-32,35,43-46,51-52H,11,13H2,1-5H3,(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]imino-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]imino-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 1.21, 6 rotatable bonds, 7 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]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 123700795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).