methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C35H39NO15 — CID 123429074

About methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123429074) has the molecular formula C35H39NO15 and a molecular weight of 713.69 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123429074
• Molecular Formula: C35H39NO15
• Molecular Weight: 713.69 g/mol
• Exact Mass: 713.23
• IUPAC Name: methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-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@@H](O)[C@H]1CO)C4(C)O
• InChI: InChI=1S/C35H39NO15/c1-12-7-14-8-20(39)35(50-6)30(44)22-15(29(43)34(35,47)24(14)27(42)21(12)32(45)49-5)9-17-23(26(22)41)18(38)10-19(33(17,3)46)36-31-16(11-37)25(40)28(48-4)13(2)51-31/h7,9,13,16,20,25,28,31,37,39-42,46-47H,8,10-11H2,1-6H3/t13-,16+,20+,25-,28-,31-,33?,34-,35+/m0/s1
• InChIKey: CBKQWIYDAHWICU-HYVWYRDFSA-N
• XLogP: -0.27
• TPSA: 259.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.69
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
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)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The IUPAC name of methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123429074) is methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

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

The canonical SMILES for methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-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@@H](O)[C@H]1CO)C4(C)O.

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

The InChIKey is CBKQWIYDAHWICU-HYVWYRDFSA-N. The full InChI is InChI=1S/C35H39NO15/c1-12-7-14-8-20(39)35(50-6)30(44)22-15(29(43)34(35,47)24(14)27(42)21(12)32(45)49-5)9-17-23(26(22)41)18(38)10-19(33(17,3)46)36-31-16(11-37)25(40)28(48-4)13(2)51-31/h7,9,13,16,20,25,28,31,37,39-42,46-47H,8,10-11H2,1-6H3/t13-,16+,20+,25-,28-,31-,33?,34-,35+/m0/s1.

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

methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 713.69 g/mol, XLogP of -0.27, 5 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123429074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).