methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C34H34BrNO15 — CID 123936205

About methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123936205) has the molecular formula C34H34BrNO15 and a molecular weight of 776.54 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123936205
• Molecular Formula: C34H34BrNO15
• Molecular Weight: 776.54 g/mol
• Exact Mass: 775.11
• IUPAC Name: methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)c(Br)c2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=NC1OC(C)C(OC)C(O)C1OC)C4=O
• InChI: InChI=1S/C34H34BrNO15/c1-10-18(32(45)49-5)25(41)21-14(22(10)35)8-17(38)34(50-6)30(44)20-13(29(43)33(21,34)46)7-12-19(24(20)40)16(37)9-15(23(12)39)36-31-28(48-4)26(42)27(47-3)11(2)51-31/h7,11,17,26-28,31,38,40-42,46H,8-9H2,1-6H3/t11?,17-,26?,27?,28?,31?,33+,34-/m1/s1
• InChIKey: GGKBARSRQALYCW-WCURPJQWSA-N
• XLogP: 0.87
• TPSA: 245.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.54
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The IUPAC name of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123936205) is methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

What is the SMILES notation for methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)c(Br)c2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=NC1OC(C)C(OC)C(O)C1OC)C4=O.

What is the InChIKey of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The InChIKey is GGKBARSRQALYCW-WCURPJQWSA-N. The full InChI is InChI=1S/C34H34BrNO15/c1-10-18(32(45)49-5)25(41)21-14(22(10)35)8-17(38)34(50-6)30(44)20-13(29(43)33(21,34)46)7-12-19(24(20)40)16(37)9-15(23(12)39)36-31-28(48-4)26(42)27(47-3)11(2)51-31/h7,11,17,26-28,31,38,40-42,46H,8-9H2,1-6H3/t11?,17-,26?,27?,28?,31?,33+,34-/m1/s1.

What are the key properties of methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 776.54 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123936205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).