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

C32H54O12S — CID 23427966

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

[4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 23427966) has the molecular formula C32H54O12S and a molecular weight of 662.84 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 23427966
• Molecular Formula: C32H54O12S
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.33
• IUPAC Name: [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: CC(C)[C@H](/C=C/[C@@H](C)C1CC(O)C2C1(C)CCC1C3(C)CC[C@H](O)CC3[C@@H](O)C[C@]12O)OC1OCC(OS(=O)(=O)O)C(O)C1O
• InChI: InChI=1S/C32H54O12S/c1-16(2)23(43-29-27(37)26(36)24(15-42-29)44-45(39,40)41)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19?,20?,21?,22+,23+,24?,25?,26?,27?,28?,29?,30?,31?,32+/m1/s1
• InChIKey: HAKUXQMAJYRBHL-KWEKRRJESA-N
• XLogP: 1.56
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate (CID 23427966) is [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate is CC(C)[C@H](/C=C/[C@@H](C)C1CC(O)C2C1(C)CCC1C3(C)CC[C@H](O)CC3[C@@H](O)C[C@]12O)OC1OCC(OS(=O)(=O)O)C(O)C1O.

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

The InChIKey is HAKUXQMAJYRBHL-KWEKRRJESA-N. The full InChI is InChI=1S/C32H54O12S/c1-16(2)23(43-29-27(37)26(36)24(15-42-29)44-45(39,40)41)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19?,20?,21?,22+,23+,24?,25?,26?,27?,28?,29?,30?,31?,32+/m1/s1.

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

[4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 662.84 g/mol, XLogP of 1.56, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[(E,3R,6R)-2-methyl-6-[(3S,6S,8S)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 23427966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).