methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C41H47NO19 — CID 123989638

About methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123989638) has the molecular formula C41H47NO19 and a molecular weight of 857.81 g/mol. Its IUPAC name is methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123989638
• Molecular Formula: C41H47NO19
• Molecular Weight: 857.81 g/mol
• Exact Mass: 857.27
• IUPAC Name: methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: COC(=O)c1c(C)cc2c(c1O)C1(OC)C(=O)c3cc4c(c(O)c3C(=O)C1(C)C(O)C2)C(=O)CC(=NC1OC(C)C(OC)C(OC2OC(CO)C(O)C(O)C2O)C1OC)C4=O
• InChI: InChI=1S/C41H47NO19/c1-13-8-15-9-21(45)40(3)36(53)24-17(35(52)41(40,58-7)25(15)29(49)22(13)38(54)57-6)10-16-23(28(24)48)19(44)11-18(26(16)46)42-37-34(56-5)33(32(55-4)14(2)59-37)61-39-31(51)30(50)27(47)20(12-43)60-39/h8,10,14,20-21,27,30-34,37,39,43,45,47-51H,9,11-12H2,1-7H3
• InChIKey: GGZVSPAEUGPKGU-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 303.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.81
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The IUPAC name of methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123989638) is methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

What is the SMILES notation for methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The canonical SMILES for methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1O)C1(OC)C(=O)c3cc4c(c(O)c3C(=O)C1(C)C(O)C2)C(=O)CC(=NC1OC(C)C(OC)C(OC2OC(CO)C(O)C(O)C2O)C1OC)C4=O.

What is the InChIKey of methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

The InChIKey is GGZVSPAEUGPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47NO19/c1-13-8-15-9-21(45)40(3)36(53)24-17(35(52)41(40,58-7)25(15)29(49)22(13)38(54)57-6)10-16-23(28(24)48)19(44)11-18(26(16)46)42-37-34(56-5)33(32(55-4)14(2)59-37)61-39-31(51)30(50)27(47)20(12-43)60-39/h8,10,14,20-21,27,30-34,37,39,43,45,47-51H,9,11-12H2,1-7H3.

What are the key properties of methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?

methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 857.81 g/mol, XLogP of -0.79, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).