(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione

C30H44O4 — CID 91259620

About (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione

(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione (PubChem CID 91259620) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione.

Molecular Properties

• Compound Name: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione
• PubChem CID: 91259620
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione
• SMILES: CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CC(=O)C(=O)C(C)(C)C6CC[C@]54C)C2C1OC3=O
• InChI: InChI=1S/C30H44O4/c1-25(2)12-14-30-15-13-28(6)17(21(30)23(25)34-24(30)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h17,19-21,23H,8-16H2,1-7H3/t17?,19?,20?,21?,23?,27-,28+,29+,30?/m0/s1
• InChIKey: KIKHGKYTUJXUSF-SGAXNRSOSA-N
• XLogP: 6.15
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione?

The IUPAC name of (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione (CID 91259620) is (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione.

What is the SMILES notation for (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione?

The canonical SMILES for (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione is CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CC(=O)C(=O)C(C)(C)C6CC[C@]54C)C2C1OC3=O.

What is the InChIKey of (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione?

The InChIKey is KIKHGKYTUJXUSF-SGAXNRSOSA-N. The full InChI is InChI=1S/C30H44O4/c1-25(2)12-14-30-15-13-28(6)17(21(30)23(25)34-24(30)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h17,19-21,23H,8-16H2,1-7H3/t17?,19?,20?,21?,23?,27-,28+,29+,30?/m0/s1.

What are the key properties of (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione?

(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione has a molecular weight of 468.68 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione is sourced from PubChem (CID 91259620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).