(9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone

C38H47NO11 — CID 54607287

About (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone

(9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone (PubChem CID 54607287) has the molecular formula C38H47NO11 and a molecular weight of 693.79 g/mol. Its IUPAC name is (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone.

Molecular Properties

• Compound Name: (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone
• PubChem CID: 54607287
• Molecular Formula: C38H47NO11
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.31
• IUPAC Name: (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone
• SMILES: COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=C/C=C\C(C)C(O)C(C)C2OC(C)(C)OC(C1C)C2C)C4=O
• InChI: InChI=1S/C38H47NO11/c1-17-12-11-13-18(2)36(45)39-23-16-24(40)26-27(31(23)43)30(42)21(5)34-28(26)35(44)38(9,50-34)47-15-14-25(46-10)19(3)32-22(6)33(20(4)29(17)41)49-37(7,8)48-32/h11-17,19-20,22,25,29,32-33,41-42H,1-10H3,(H,39,45)/b12-11-,15-14-,18-13?
• InChIKey: SEJPVDHBDVWGKK-SQRYDWLGSA-N
• XLogP: 4.86
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone?

The IUPAC name of (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone (CID 54607287) is (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone.

What is the SMILES notation for (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone?

The canonical SMILES for (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone is COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=C/C=C\C(C)C(O)C(C)C2OC(C)(C)OC(C1C)C2C)C4=O.

What is the InChIKey of (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone?

The InChIKey is SEJPVDHBDVWGKK-SQRYDWLGSA-N. The full InChI is InChI=1S/C38H47NO11/c1-17-12-11-13-18(2)36(45)39-23-16-24(40)26-27(31(23)43)30(42)21(5)34-28(26)35(44)38(9,50-34)47-15-14-25(46-10)19(3)32-22(6)33(20(4)29(17)41)49-37(7,8)48-32/h11-17,19-20,22,25,29,32-33,41-42H,1-10H3,(H,39,45)/b12-11-,15-14-,18-13?.

What are the key properties of (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone?

(9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone has a molecular weight of 693.79 g/mol, XLogP of 4.86, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,21Z)-2,19-dihydroxy-11-methoxy-3,7,12,15,15,18,20,24,32-nonamethyl-8,14,16,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.113,17.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone is sourced from PubChem (CID 54607287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).