methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate

C34H36N2O15 — CID 123921200

About methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123921200) has the molecular formula C34H36N2O15 and a molecular weight of 712.66 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123921200
• Molecular Formula: C34H36N2O15
• Molecular Weight: 712.66 g/mol
• Exact Mass: 712.21
• IUPAC Name: methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[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(N=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O
• InChI: InChI=1S/C34H36N2O15/c1-11-7-13-8-18(37)34(50-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)49-5)9-14-20(24(21)39)16(36-46)10-17(23(14)38)35-31-28(48-4)26(41)27(47-3)12(2)51-31/h7,9,12,16,18,26-28,31,37,39-41,45H,8,10H2,1-6H3/t12-,16?,18+,26+,27-,28+,31-,33-,34+/m0/s1
• InChIKey: CFTQUXZWUUMXGB-DHXWBYKQSA-N
• XLogP: 0.73
• TPSA: 257.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.66
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate?

The IUPAC name of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate (CID 123921200) is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate.

What is the SMILES notation for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[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(N=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O.

What is the InChIKey of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate?

The InChIKey is CFTQUXZWUUMXGB-DHXWBYKQSA-N. The full InChI is InChI=1S/C34H36N2O15/c1-11-7-13-8-18(37)34(50-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)49-5)9-14-20(24(21)39)16(36-46)10-17(23(14)38)35-31-28(48-4)26(41)27(47-3)12(2)51-31/h7,9,12,16,18,26-28,31,37,39-41,45H,8,10H2,1-6H3/t12-,16?,18+,26+,27-,28+,31-,33-,34+/m0/s1.

What are the key properties of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate?

methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 712.66 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123921200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).