(1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone

C58H88O8 — CID 130433215

About (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone

(1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone (PubChem CID 130433215) has the molecular formula C58H88O8 and a molecular weight of 913.33 g/mol. Its IUPAC name is (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone.

Molecular Properties

• Compound Name: (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone
• PubChem CID: 130433215
• Molecular Formula: C58H88O8
• Molecular Weight: 913.33 g/mol
• Exact Mass: 912.65
• IUPAC Name: (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone
• SMILES: C[C@@H]1CCC(=O)CC(=O)CC(=O)C[C@H]2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)CC(=O)CC(=O)C[C@H]4CC5C[C@H](O)CC[C@]5(C)C5CC[C@@]6(C)C(CC[C@H]16)C54)C23
• InChI: InChI=1S/C58H88O8/c1-33-7-9-39(59)29-45(65)31-44(64)26-36-24-38-28-42(62)16-20-56(38,4)52-18-22-58(6)48(12-14-50(58)54(36)52)34(2)8-10-40(60)30-46(66)32-43(63)25-35-23-37-27-41(61)15-19-55(37,3)51-17-21-57(5)47(33)11-13-49(57)53(35)51/h33-38,41-42,47-54,61-62H,7-32H2,1-6H3/t33-,34-,35-,36-,37?,38?,41-,42-,47-,48-,49?,50?,51+,52?,53?,54?,55+,56+,57-,58-/m1/s1
• InChIKey: KXUZSEFJBKKELE-NNPBHOPVSA-N
• XLogP: 11.08
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.33
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone?

The IUPAC name of (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone (CID 130433215) is (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone.

What is the SMILES notation for (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone?

The canonical SMILES for (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone is C[C@@H]1CCC(=O)CC(=O)CC(=O)C[C@H]2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)CC(=O)CC(=O)C[C@H]4CC5C[C@H](O)CC[C@]5(C)C5CC[C@@]6(C)C(CC[C@H]16)C54)C23.

What is the InChIKey of (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone?

The InChIKey is KXUZSEFJBKKELE-NNPBHOPVSA-N. The full InChI is InChI=1S/C58H88O8/c1-33-7-9-39(59)29-45(65)31-44(64)26-36-24-38-28-42(62)16-20-56(38,4)52-18-22-58(6)48(12-14-50(58)54(36)52)34(2)8-10-40(60)30-46(66)32-43(63)25-35-23-37-27-41(61)15-19-55(37,3)51-17-21-57(5)47(33)11-13-49(57)53(35)51/h33-38,41-42,47-54,61-62H,7-32H2,1-6H3/t33-,34-,35-,36-,37?,38?,41-,42-,47-,48-,49?,50?,51+,52?,53?,54?,55+,56+,57-,58-/m1/s1.

What are the key properties of (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone?

(1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone has a molecular weight of 913.33 g/mol, XLogP of 11.08, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone is sourced from PubChem (CID 130433215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).