methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate

About methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate

methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate (PubChem CID 6441157) has the molecular formula C38H49NO12S and a molecular weight of 743.87 g/mol. Its IUPAC name is methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate.

Molecular Properties

Compound Name	methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate
PubChem CID	6441157
Molecular Formula	C38H49NO12S
Molecular Weight	743.87 g/mol
Exact Mass	743.30
IUPAC Name	methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate
SMILES	COC(=O)C1C(O)C(C)C(O)C(C)/C=C(/C)C(=O)c2c(OC)c(C)c(O)c3c2C(=O)C(SC)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C1O)C3=O
InChI	InChI=1S/C38H49NO12S/c1-15-12-11-13-16(2)37(48)39-26-33(46)23-22(34(47)36(26)52-10)24(35(50-8)21(7)32(23)45)29(42)18(4)14-17(3)28(41)20(6)31(44)25(38(49)51-9)30(43)19(5)27(15)40/h11-15,17,19-20,25,27-28,30-31,40-41,43-45H,1-10H3,(H,39,48)/b12-11+,16-13-,18-14-
InChIKey	WZCNXFSCUFEMGW-UMLOSGLNSA-N
XLogP	3.20
TPSA	216.99 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	3
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate?

The IUPAC name of methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate (CID 6441157) is methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate.

What is the SMILES notation for methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate?

The canonical SMILES for methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate is COC(=O)C1C(O)C(C)C(O)C(C)/C=C(/C)C(=O)c2c(OC)c(C)c(O)c3c2C(=O)C(SC)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C1O)C3=O.

What is the InChIKey of methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate?

The InChIKey is WZCNXFSCUFEMGW-UMLOSGLNSA-N. The full InChI is InChI=1S/C38H49NO12S/c1-15-12-11-13-16(2)37(48)39-26-33(46)23-22(34(47)36(26)52-10)24(35(50-8)21(7)32(23)45)29(42)18(4)14-17(3)28(41)20(6)31(44)25(38(49)51-9)30(43)19(5)27(15)40/h11-15,17,19-20,25,27-28,30-31,40-41,43-45H,1-10H3,(H,39,48)/b12-11+,16-13-,18-14-.

What are the key properties of methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate?

methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate has a molecular weight of 743.87 g/mol, XLogP of 3.20, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate is sourced from PubChem (CID 6441157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).