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

C36H39N3O15 — CID 123342769

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

methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123342769) has the molecular formula C36H39N3O15 and a molecular weight of 753.71 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123342769
• Molecular Formula: C36H39N3O15
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.24
• IUPAC Name: methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)C(=NOCCN)[C@H]1OC)C4=O
• InChI: InChI=1S/C36H39N3O15/c1-13-9-15-10-20(41)36(52-6)32(46)23-17(31(45)35(36,48)24(15)28(44)21(13)34(47)51-5)11-16-22(27(23)43)19(40)12-18(26(16)42)38-33-30(50-4)25(39-53-8-7-37)29(49-3)14(2)54-33/h9,11,14,20,29-30,33,41,43-44,48H,7-8,10,12,37H2,1-6H3/t14-,20+,29-,30+,33-,35-,36+/m0/s1
• InChIKey: WSWDABPLIXQRLZ-FUFIVCJHSA-N
• XLogP: 0.08
• TPSA: 272.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123342769) is methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-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)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)C(=NOCCN)[C@H]1OC)C4=O.

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

The InChIKey is WSWDABPLIXQRLZ-FUFIVCJHSA-N. The full InChI is InChI=1S/C36H39N3O15/c1-13-9-15-10-20(41)36(52-6)32(46)23-17(31(45)35(36,48)24(15)28(44)21(13)34(47)51-5)11-16-22(27(23)43)19(40)12-18(26(16)42)38-33-30(50-4)25(39-53-8-7-37)29(49-3)14(2)54-33/h9,11,14,20,29-30,33,41,43-44,48H,7-8,10,12,37H2,1-6H3/t14-,20+,29-,30+,33-,35-,36+/m0/s1.

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

methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 753.71 g/mol, XLogP of 0.08, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).