(2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid

C32H51IO15S2 — CID 90963072

About (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid

(2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid (PubChem CID 90963072) has the molecular formula C32H51IO15S2 and a molecular weight of 864.78 g/mol. Its IUPAC name is (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid.

Molecular Properties

• Compound Name: (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
• PubChem CID: 90963072
• Molecular Formula: C32H51IO15S2
• Molecular Weight: 864.78 g/mol
• Exact Mass: 864.17
• IUPAC Name: (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
• SMILES: C=C1CCC2(CCC3C(C(=O)O)CC(O[C@@H]4O[C@@H](C[125I])[C@@H](OSOOO)[C@H](OSOOO)C4OC(=O)CC(C)C)CC3(C)C2CCCC)[C@H]1O
• InChI: InChI=1S/C32H51IO15S2/c1-6-7-8-23-31(5)15-19(14-20(29(36)37)21(31)10-12-32(23)11-9-18(4)28(32)35)40-30-27(42-24(34)13-17(2)3)26(44-50-48-46-39)25(22(16-33)41-30)43-49-47-45-38/h17,19-23,25-28,30,35,38-39H,4,6-16H2,1-3,5H3,(H,36,37)/t19?,20?,21?,22-,23?,25+,26-,27?,28-,30+,31?,32?/m0/s1/i33-2
• InChIKey: POQATXRVTQJISV-XOSMMEQGSA-N
• XLogP: 6.64
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The IUPAC name of (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid (CID 90963072) is (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid.

What is the SMILES notation for (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The canonical SMILES for (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid is C=C1CCC2(CCC3C(C(=O)O)CC(O[C@@H]4O[C@@H](C[125I])[C@@H](OSOOO)[C@H](OSOOO)C4OC(=O)CC(C)C)CC3(C)C2CCCC)[C@H]1O.

What is the InChIKey of (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The InChIKey is POQATXRVTQJISV-XOSMMEQGSA-N. The full InChI is InChI=1S/C32H51IO15S2/c1-6-7-8-23-31(5)15-19(14-20(29(36)37)21(31)10-12-32(23)11-9-18(4)28(32)35)40-30-27(42-24(34)13-17(2)3)26(44-50-48-46-39)25(22(16-33)41-30)43-49-47-45-38/h17,19-23,25-28,30,35,38-39H,4,6-16H2,1-3,5H3,(H,36,37)/t19?,20?,21?,22-,23?,25+,26-,27?,28-,30+,31?,32?/m0/s1/i33-2.

What are the key properties of (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

(2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid has a molecular weight of 864.78 g/mol, XLogP of 6.64, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S)-5-butyl-2'-hydroxy-3-[(2R,4R,5R,6R)-6-((125I)iodomethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4a-methyl-3'-methylidenespiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid is sourced from PubChem (CID 90963072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).