[(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate

C28H48O9S — CID 163182699

About [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate

[(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate (PubChem CID 163182699) has the molecular formula C28H48O9S and a molecular weight of 560.75 g/mol. Its IUPAC name is [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate
• PubChem CID: 163182699
• Molecular Formula: C28H48O9S
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.30
• IUPAC Name: [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate
• SMILES: CC(C)C(/C=C/[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)COS(=O)(=O)O
• InChI: InChI=1S/C28H48O9S/c1-16(2)18(15-37-38(34,35)36)7-6-17(3)20-12-21(30)24-25(20,4)10-9-22-26(5)11-8-19(29)13-28(26,33)23(31)14-27(22,24)32/h6-7,16-24,29-33H,8-15H2,1-5H3,(H,34,35,36)/b7-6+/t17-,18?,19+,20-,21?,22?,23-,24?,25-,26-,27+,28+/m1/s1
• InChIKey: ZTKFOJJVEUTTBQ-HUMLYBJHSA-N
• XLogP: 2.46
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate?

The IUPAC name of [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate (CID 163182699) is [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate.

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

The canonical SMILES for [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate is CC(C)C(/C=C/[C@@H](C)[C@H]1CC(O)C2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)COS(=O)(=O)O.

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

The InChIKey is ZTKFOJJVEUTTBQ-HUMLYBJHSA-N. The full InChI is InChI=1S/C28H48O9S/c1-16(2)18(15-37-38(34,35)36)7-6-17(3)20-12-21(30)24-25(20,4)10-9-22-26(5)11-8-19(29)13-28(26,33)23(31)14-27(22,24)32/h6-7,16-24,29-33H,8-15H2,1-5H3,(H,34,35,36)/b7-6+/t17-,18?,19+,20-,21?,22?,23-,24?,25-,26-,27+,28+/m1/s1.

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

[(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate has a molecular weight of 560.75 g/mol, XLogP of 2.46, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate is sourced from PubChem (CID 163182699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).