(1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one

C30H46O2 — CID 163004868

About (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one

(1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one (PubChem CID 163004868) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one.

Molecular Properties

• Compound Name: (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one
• PubChem CID: 163004868
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one
• SMILES: CC(C)C1=C2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H]5[C@H]6OC(=O)[C@@]5(CCC6(C)C)CC[C@@]43C)[C@@]2(C)CC1
• InChI: InChI=1S/C30H46O2/c1-18(2)19-10-12-27(5)20(19)11-13-29(7)22(27)9-8-21-23-24-26(3,4)14-16-30(23,25(31)32-24)17-15-28(21,29)6/h18,21-24H,8-17H2,1-7H3/t21-,22+,23+,24-,27+,28+,29-,30+/m1/s1
• InChIKey: PWFUNAZBASMUDL-UFFUENIRSA-N
• XLogP: 7.71
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one?

The IUPAC name of (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one (CID 163004868) is (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one.

What is the SMILES notation for (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one?

The canonical SMILES for (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one is CC(C)C1=C2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H]5[C@H]6OC(=O)[C@@]5(CCC6(C)C)CC[C@@]43C)[C@@]2(C)CC1.

What is the InChIKey of (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one?

The InChIKey is PWFUNAZBASMUDL-UFFUENIRSA-N. The full InChI is InChI=1S/C30H46O2/c1-18(2)19-10-12-27(5)20(19)11-13-29(7)22(27)9-8-21-23-24-26(3,4)14-16-30(23,25(31)32-24)17-15-28(21,29)6/h18,21-24H,8-17H2,1-7H3/t21-,22+,23+,24-,27+,28+,29-,30+/m1/s1.

What are the key properties of (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one?

(1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one has a molecular weight of 438.70 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one is sourced from PubChem (CID 163004868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).