[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate

C32H56O12S — CID 163181619

About [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate

[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 163181619) has the molecular formula C32H56O12S and a molecular weight of 664.86 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 163181619
• Molecular Formula: C32H56O12S
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.35
• IUPAC Name: [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: CC(C)C(CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)OC1OCC(OS(=O)(=O)O)C(O)C1O
• InChI: InChI=1S/C32H56O12S/c1-16(2)23(43-29-28(37)27(36)24(15-42-29)44-45(39,40)41)7-6-17(3)21-13-22(34)26-19-12-25(35)32(38)14-18(33)8-11-31(32,5)20(19)9-10-30(21,26)4/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)
• InChIKey: ZIHCPNHLEKVOGL-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate (CID 163181619) is [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate is CC(C)C(CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)OC1OCC(OS(=O)(=O)O)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate?

The InChIKey is ZIHCPNHLEKVOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O12S/c1-16(2)23(43-29-28(37)27(36)24(15-42-29)44-45(39,40)41)7-6-17(3)21-13-22(34)26-19-12-25(35)32(38)14-18(33)8-11-31(32,5)20(19)9-10-30(21,26)4/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41).

What are the key properties of [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate?

[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 664.86 g/mol, XLogP of 1.79, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163181619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).