(18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C42H65NO12 — CID 154700045

About (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 154700045) has the molecular formula C42H65NO12 and a molecular weight of 775.98 g/mol. Its IUPAC name is (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 154700045
• Molecular Formula: C42H65NO12
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.45
• IUPAC Name: (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=CCC1/C=C(\C)CC(C)CC(O)C(O)C2CC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(/C(C)=C/C2CCC(O)C(OC)C2)C(C)C(O)CC1=O
• InChI: InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+
• InChIKey: WDXIEWFELKAMEX-XMKWMFEPSA-N
• XLogP: 3.33
• TPSA: 200.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 154700045) is (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CCC1/C=C(\C)CC(C)CC(O)C(O)C2CC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(/C(C)=C/C2CCC(O)C(OC)C2)C(C)C(O)CC1=O.

What is the InChIKey of (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is WDXIEWFELKAMEX-XMKWMFEPSA-N. The full InChI is InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+.

What are the key properties of (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 775.98 g/mol, XLogP of 3.33, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 154700045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).