15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one

C30H46O4 — CID 72678741

About 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one

15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one (PubChem CID 72678741) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one.

Molecular Properties

• Compound Name: 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
• PubChem CID: 72678741
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
• SMILES: CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
• InChI: InChI=1S/C30H46O4/c1-17(14-18(31)24-26(4,5)34-24)23-19(32)15-28(7)21-9-8-20-25(2,3)22(33)10-11-29(20)16-30(21,29)13-12-27(23,28)6/h17,20-24,33H,8-16H2,1-7H3
• InChIKey: ZQTCNCRNSHEBBU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 66.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?

The IUPAC name of 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one (CID 72678741) is 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one.

What is the SMILES notation for 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?

The canonical SMILES for 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one is CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C.

What is the InChIKey of 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?

The InChIKey is ZQTCNCRNSHEBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-17(14-18(31)24-26(4,5)34-24)23-19(32)15-28(7)21-9-8-20-25(2,3)22(33)10-11-29(20)16-30(21,29)13-12-27(23,28)6/h17,20-24,33H,8-16H2,1-7H3.

What are the key properties of 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?

15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one has a molecular weight of 470.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one is sourced from PubChem (CID 72678741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).