[(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C33H56O18S4 — CID 57057629

About [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 57057629) has the molecular formula C33H56O18S4 and a molecular weight of 869.06 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 57057629
• Molecular Formula: C33H56O18S4
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C33H56O18S4/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)47-31-30(51-55(43,44)45)29(50-54(40,41)42)28(49-53(37,38)39)27(48-31)18-46-52(34,35)36/h9,19-20,22-31H,6-8,10-18H2,1-5H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/t20-,22?,23?,24-,25?,26?,27-,28-,29+,30-,31-,32+,33-/m1/s1
• InChIKey: NPMZKDOORVDUOE-DSTDBIMCSA-N
• XLogP: 4.52
• TPSA: 272.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 57057629) is [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is NPMZKDOORVDUOE-DSTDBIMCSA-N. The full InChI is InChI=1S/C33H56O18S4/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)47-31-30(51-55(43,44)45)29(50-54(40,41)42)28(49-53(37,38)39)27(48-31)18-46-52(34,35)36/h9,19-20,22-31H,6-8,10-18H2,1-5H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/t20-,22?,23?,24-,25?,26?,27-,28-,29+,30-,31-,32+,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 869.06 g/mol, XLogP of 4.52, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 57057629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).