methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C34H35NO14 — CID 3082747

IUPACmethyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)CC2)C(=O)C=C(NC1OC(C)C(OC)C(O)C1OC)C4=O
InChIInChI=1S/C34H35NO14/c1-12-9-14-7-8-33(48-6)30(42)21-16(29(41)34(33,44)22(14)25(39)19(12)32(43)47-5)10-15-20(24(21)38)18(36)11-17(23(15)37)35-31-28(46-4)26(40)27(45-3)13(2)49-31/h9-11,13,26-28,31,35,38-40,44H,7-8H2,1-6H3
InChIKeyHIZYZNCPKSMSJK-UHFFFAOYSA-N
MW681.65 g/mol
LogP0.78
Rot. Bonds6

About methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 3082747) has the molecular formula C34H35NO14 and a molecular weight of 681.65 g/mol. Its IUPAC name is methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID3082747
Molecular FormulaC34H35NO14
Molecular Weight681.65 g/mol
Exact Mass681.21
IUPAC Namemethyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)CC2)C(=O)C=C(NC1OC(C)C(OC)C(O)C1OC)C4=O
InChIInChI=1S/C34H35NO14/c1-12-9-14-7-8-33(48-6)30(42)21-16(29(41)34(33,44)22(14)25(39)19(12)32(43)47-5)10-15-20(24(21)38)18(36)11-17(23(15)37)35-31-28(46-4)26(40)27(45-3)13(2)49-31/h9-11,13,26-28,31,35,38-40,44H,7-8H2,1-6H3
InChIKeyHIZYZNCPKSMSJK-UHFFFAOYSA-N
XLogP0.78
TPSA224.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.65
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 3082747) is methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)CC2)C(=O)C=C(NC1OC(C)C(OC)C(O)C1OC)C4=O.
What is the InChIKey of methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is HIZYZNCPKSMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO14/c1-12-9-14-7-8-33(48-6)30(42)21-16(29(41)34(33,44)22(14)25(39)19(12)32(43)47-5)10-15-20(24(21)38)18(36)11-17(23(15)37)35-31-28(46-4)26(40)27(45-3)13(2)49-31/h9-11,13,26-28,31,35,38-40,44H,7-8H2,1-6H3.
What are the key properties of methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 681.65 g/mol, XLogP of 0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,8,14a-trihydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 3082747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).