(1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate

C60H126O40P8S4-2 — CID 159836419

About (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate

(1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate (PubChem CID 159836419) has the molecular formula C60H126O40P8S4-2 and a molecular weight of 1863.69 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate.

Molecular Properties

• Compound Name: (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate
• PubChem CID: 159836419
• Molecular Formula: C60H126O40P8S4-2
• Molecular Weight: 1863.69 g/mol
• Exact Mass: 1862.46
• IUPAC Name: (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate
• SMILES: CC[C@@H](C)[C@@H]1CC[C@@H](C)[C@H]1C.CC[C@@H]1CC[C@@H](C)[C@@H](C)[C@@H]1C.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]1[C@H](O)CO.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.O=S1(=O)OC[C@H](OP)[C@H]([C@H](OP)[C@@H](COP)OP)O1.O=S1(=O)OC[C@H](OP)[C@H]([C@H](OP)[C@@H](COP)OP)O1
• InChI: InChI=1S/2C13H26O12S.2C11H22.2C6H16O8P4S/c14-3-6-5(1-7(16)11(20)10(6)19)2-8(17)13(25-26(22,23)24)12(21)9(18)4-15;14-3-8(18)10-5(1-6(16)11(10)20)2-7(17)13(25-26(22,23)24)12(21)9(19)4-15;1-5-11-7-6-8(2)9(3)10(11)4;1-5-8(2)11-7-6-9(3)10(11)4;2*7-19(8)10-2-4(12-17)6(14-19)5(13-18)3(11-16)1-9-15/h2*5-21H,1-4H2,(H,22,23,24);2*8-11H,5-7H2,1-4H3;2*3-6H,1-2,15-18H2/p-2/t5-,6-,7-,8+,9-,10-,11-,12-,13-;5-,6+,7-,8+,9+,10-,11+,12+,13+;8-,9-,10+,11-;8-,9-,10-,11+;2*3-,4+,5-,6-/m101111/s1
• InChIKey: NODCEOJTMKTEOH-HMEVCGBISA-L
• XLogP: -2.60
• TPSA: 635.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.69
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate?

The IUPAC name of (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate (CID 159836419) is (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate.

What is the SMILES notation for (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate?

The canonical SMILES for (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate is CC[C@@H](C)[C@@H]1CC[C@@H](C)[C@H]1C.CC[C@@H]1CC[C@@H](C)[C@@H](C)[C@@H]1C.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]1[C@H](O)CO.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.O=S1(=O)OC[C@H](OP)[C@H]([C@H](OP)[C@@H](COP)OP)O1.O=S1(=O)OC[C@H](OP)[C@H]([C@H](OP)[C@@H](COP)OP)O1.

What is the InChIKey of (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate?

The InChIKey is NODCEOJTMKTEOH-HMEVCGBISA-L. The full InChI is InChI=1S/2C13H26O12S.2C11H22.2C6H16O8P4S/c14-3-6-5(1-7(16)11(20)10(6)19)2-8(17)13(25-26(22,23)24)12(21)9(18)4-15;14-3-8(18)10-5(1-6(16)11(10)20)2-7(17)13(25-26(22,23)24)12(21)9(19)4-15;1-5-11-7-6-8(2)9(3)10(11)4;1-5-8(2)11-7-6-9(3)10(11)4;2*7-19(8)10-2-4(12-17)6(14-19)5(13-18)3(11-16)1-9-15/h2*5-21H,1-4H2,(H,22,23,24);2*8-11H,5-7H2,1-4H3;2*3-6H,1-2,15-18H2/p-2/t5-,6-,7-,8+,9-,10-,11-,12-,13-;5-,6+,7-,8+,9+,10-,11+,12+,13+;8-,9-,10+,11-;8-,9-,10-,11+;2*3-,4+,5-,6-/m101111/s1.

What are the key properties of (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate?

(1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate has a molecular weight of 1863.69 g/mol, XLogP of -2.60, 36 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate is sourced from PubChem (CID 159836419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).