(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione

C30H46O3 — CID 91384325

About (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione

(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione (PubChem CID 91384325) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione.

Molecular Properties

• Compound Name: (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
• PubChem CID: 91384325
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
• SMILES: CC1(C)C(=O)C(=O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
• InChI: InChI=1S/C30H46O3/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(31)23(32)26(3,4)20(27)10-11-29(21,28)7/h18,20-22,24H,8-17H2,1-7H3/t18-,20?,21-,22+,24-,27+,28-,29-,30-/m1/s1
• InChIKey: YOZUEXMJZYVIMD-SSVFGFOESA-N
• XLogP: 6.62
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione?

The IUPAC name of (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione (CID 91384325) is (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione.

What is the SMILES notation for (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione?

The canonical SMILES for (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione is CC1(C)C(=O)C(=O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C.

What is the InChIKey of (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione?

The InChIKey is YOZUEXMJZYVIMD-SSVFGFOESA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(31)23(32)26(3,4)20(27)10-11-29(21,28)7/h18,20-22,24H,8-17H2,1-7H3/t18-,20?,21-,22+,24-,27+,28-,29-,30-/m1/s1.

What are the key properties of (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione?

(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione has a molecular weight of 454.70 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione is sourced from PubChem (CID 91384325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).