[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate

C56H68O9S — CID 87990646

About [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate

[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate (PubChem CID 87990646) has the molecular formula C56H68O9S and a molecular weight of 917.22 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate
• PubChem CID: 87990646
• Molecular Formula: C56H68O9S
• Molecular Weight: 917.22 g/mol
• Exact Mass: 916.46
• IUPAC Name: [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate
• SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(Oc5cc(O)cc6c5[C@H]5CC[C@]7(C)[C@H](O)CC[C@H]7[C@@H]5CC6)cc(S(=O)(=O)Oc5cc(O)cc6c5[C@H]5CC[C@]7(C)[C@H](O)CC[C@H]7[C@@H]5CC6)c4[C@H]3CCC21C
• InChI: InChI=1S/C56H68O9S/c1-5-56(61)23-19-44-38-11-8-32-26-35(64-45-27-33(57)24-30-6-9-36-39(50(30)45)16-20-53(2)42(36)12-14-48(53)59)29-47(52(32)41(38)18-22-55(44,56)4)66(62,63)65-46-28-34(58)25-31-7-10-37-40(51(31)46)17-21-54(3)43(37)13-15-49(54)60/h1,24-29,36-44,48-49,57-61H,6-23H2,2-4H3/t36-,37-,38-,39+,40+,41+,42+,43+,44+,48-,49-,53+,54+,55?,56+/m1/s1
• InChIKey: GMNPQGJXFYXHFF-XJWGEXBPSA-N
• XLogP: 10.31
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.22
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate?

The IUPAC name of [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate (CID 87990646) is [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate.

What is the SMILES notation for [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate?

The canonical SMILES for [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(Oc5cc(O)cc6c5[C@H]5CC[C@]7(C)[C@H](O)CC[C@H]7[C@@H]5CC6)cc(S(=O)(=O)Oc5cc(O)cc6c5[C@H]5CC[C@]7(C)[C@H](O)CC[C@H]7[C@@H]5CC6)c4[C@H]3CCC21C.

What is the InChIKey of [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate?

The InChIKey is GMNPQGJXFYXHFF-XJWGEXBPSA-N. The full InChI is InChI=1S/C56H68O9S/c1-5-56(61)23-19-44-38-11-8-32-26-35(64-45-27-33(57)24-30-6-9-36-39(50(30)45)16-20-53(2)42(36)12-14-48(53)59)29-47(52(32)41(38)18-22-55(44,56)4)66(62,63)65-46-28-34(58)25-31-7-10-37-40(51(31)46)17-21-54(3)43(37)13-15-49(54)60/h1,24-29,36-44,48-49,57-61H,6-23H2,2-4H3/t36-,37-,38-,39+,40+,41+,42+,43+,44+,48-,49-,53+,54+,55?,56+/m1/s1.

What are the key properties of [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate?

[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate has a molecular weight of 917.22 g/mol, XLogP of 10.31, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate is sourced from PubChem (CID 87990646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).