(18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C44H69NO9 — CID 67561558

About (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 67561558) has the molecular formula C44H69NO9 and a molecular weight of 756.03 g/mol. Its IUPAC name is (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 67561558
• Molecular Formula: C44H69NO9
• Molecular Weight: 756.03 g/mol
• Exact Mass: 755.50
• IUPAC Name: (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=CCC1/C=C(\C)CC(C)CC(C)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(C)C3)C(C)C(O)CC1=O)C(C)CC2C
• InChI: InChI=1S/C44H69NO9/c1-10-13-34-20-26(3)18-25(2)19-28(5)39-29(6)21-31(8)44(52,54-39)41(49)42(50)45-17-12-11-14-35(45)43(51)53-40(32(9)37(47)24-38(34)48)30(7)23-33-15-16-36(46)27(4)22-33/h10,20,23,25,27-29,31-37,39-40,46-47,52H,1,11-19,21-22,24H2,2-9H3/b26-20+,30-23+
• InChIKey: GFWAESZIAXTJBL-XEKIVPGTSA-N
• XLogP: 6.50
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.03
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 67561558) is (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CCC1/C=C(\C)CC(C)CC(C)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(C)C3)C(C)C(O)CC1=O)C(C)CC2C.

What is the InChIKey of (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is GFWAESZIAXTJBL-XEKIVPGTSA-N. The full InChI is InChI=1S/C44H69NO9/c1-10-13-34-20-26(3)18-25(2)19-28(5)39-29(6)21-31(8)44(52,54-39)41(49)42(50)45-17-12-11-14-35(45)43(51)53-40(32(9)37(47)24-38(34)48)30(7)23-33-15-16-36(46)27(4)22-33/h10,20,23,25,27-29,31-37,39-40,46-47,52H,1,11-19,21-22,24H2,2-9H3/b26-20+,30-23+.

What are the key properties of (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 756.03 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methylcyclohexyl)prop-1-en-2-yl]-13,19,21,23,25,27-hexamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 67561558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).