[(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate

C29H37NO8S — CID 68821810

About [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate

[(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate (PubChem CID 68821810) has the molecular formula C29H37NO8S and a molecular weight of 559.68 g/mol. Its IUPAC name is [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
• PubChem CID: 68821810
• Molecular Formula: C29H37NO8S
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.22
• IUPAC Name: [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
• SMILES: CCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
• InChI: InChI=1S/C29H37NO8S/c1-5-37-24-15-20-16(12-23(24)31)6-7-19-18(20)10-11-29(2)22(19)8-9-26(29)38-28(32)21-13-17(39(30,33)34)14-25(35-3)27(21)36-4/h12-15,18-19,22,26,31H,5-11H2,1-4H3,(H2,30,33,34)/t18?,19?,22?,26-,29-/m0/s1
• InChIKey: OWQWZXOKVNBPFT-OFQPJVFXSA-N
• XLogP: 4.54
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?

The IUPAC name of [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate (CID 68821810) is [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?

The canonical SMILES for [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate is CCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC.

What is the InChIKey of [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?

The InChIKey is OWQWZXOKVNBPFT-OFQPJVFXSA-N. The full InChI is InChI=1S/C29H37NO8S/c1-5-37-24-15-20-16(12-23(24)31)6-7-19-18(20)10-11-29(2)22(19)8-9-26(29)38-28(32)21-13-17(39(30,33)34)14-25(35-3)27(21)36-4/h12-15,18-19,22,26,31H,5-11H2,1-4H3,(H2,30,33,34)/t18?,19?,22?,26-,29-/m0/s1.

What are the key properties of [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate?

[(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate has a molecular weight of 559.68 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 68821810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).