(9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone

About (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone

(9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone (PubChem CID 5476853) has the molecular formula C38H45NO11 and a molecular weight of 691.77 g/mol. Its IUPAC name is (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone.

Molecular Properties

Compound Name	(9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone
PubChem CID	5476853
Molecular Formula	C38H45NO11
Molecular Weight	691.77 g/mol
Exact Mass	691.30
IUPAC Name	(9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone
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/C38H45NO11/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/h11-17,19-20,22,25,32-33,42H,1-10H3,(H,39,45)/b12-11-,15-14+,18-13-
InChIKey	DEQBHDMBHIWZFU-VADBCOFNSA-N
XLogP	5.07
TPSA	163.76 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	1
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone?

The IUPAC name of (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone (CID 5476853) is (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone.

What is the SMILES notation for (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone?

The canonical SMILES for (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone 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 (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone?

The InChIKey is DEQBHDMBHIWZFU-VADBCOFNSA-N. The full InChI is InChI=1S/C38H45NO11/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/h11-17,19-20,22,25,32-33,42H,1-10H3,(H,39,45)/b12-11-,15-14+,18-13-.

What are the key properties of (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone?

(9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone has a molecular weight of 691.77 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,21Z,23Z)-2-hydroxy-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-6,19,25,29,31-pentone is sourced from PubChem (CID 5476853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).