methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate

C36H41NO15 — CID 123439960

About methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate

methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate (PubChem CID 123439960) has the molecular formula C36H41NO15 and a molecular weight of 727.72 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate
• PubChem CID: 123439960
• Molecular Formula: C36H41NO15
• Molecular Weight: 727.72 g/mol
• Exact Mass: 727.25
• IUPAC Name: methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate
• SMILES: CCC1(O)C(=N[C@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2OC)CC(=O)c2c1cc1c(c2O)C(=O)[C@]2(OC)[C@H](O)Cc3cc(C)c(C(=O)OC)c(O)c3[C@]2(O)C1=O
• InChI: InChI=1S/C36H41NO15/c1-8-34(46)17-11-16-22(25(40)23(17)18(38)12-19(34)37-32-29(49-5)27(42)28(48-4)14(3)52-32)31(44)36(51-7)20(39)10-15-9-13(2)21(33(45)50-6)26(41)24(15)35(36,47)30(16)43/h9,11,14,20,27-29,32,39-42,46-47H,8,10,12H2,1-7H3/t14-,20+,27+,28-,29+,32-,34?,35-,36+/m0/s1
• InChIKey: LYOSWJAXJNUMEZ-FRZFLPTASA-N
• XLogP: 0.52
• TPSA: 248.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.72
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate?

The IUPAC name of methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate (CID 123439960) is methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate.

What is the SMILES notation for methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate?

The canonical SMILES for methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate is CCC1(O)C(=N[C@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2OC)CC(=O)c2c1cc1c(c2O)C(=O)[C@]2(OC)[C@H](O)Cc3cc(C)c(C(=O)OC)c(O)c3[C@]2(O)C1=O.

What is the InChIKey of methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate?

The InChIKey is LYOSWJAXJNUMEZ-FRZFLPTASA-N. The full InChI is InChI=1S/C36H41NO15/c1-8-34(46)17-11-16-22(25(40)23(17)18(38)12-19(34)37-32-29(49-5)27(42)28(48-4)14(3)52-32)31(44)36(51-7)20(39)10-15-9-13(2)21(33(45)50-6)26(41)24(15)35(36,47)30(16)43/h9,11,14,20,27-29,32,39-42,46-47H,8,10,12H2,1-7H3/t14-,20+,27+,28-,29+,32-,34?,35-,36+/m0/s1.

What are the key properties of methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate?

methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate has a molecular weight of 727.72 g/mol, XLogP of 0.52, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-12-ethyl-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-carboxylate is sourced from PubChem (CID 123439960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).