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

C27H32ClNO6S — CID 68821710

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-chloro-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-chloro-5-sulfamoylbenzoate (PubChem CID 68821710) has the molecular formula C27H32ClNO6S and a molecular weight of 534.07 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-chloro-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-chloro-5-sulfamoylbenzoate
• PubChem CID: 68821710
• Molecular Formula: C27H32ClNO6S
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.16
• 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-chloro-5-sulfamoylbenzoate
• SMILES: CCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
• InChI: InChI=1S/C27H32ClNO6S/c1-3-34-24-14-19-15(12-23(24)30)4-6-18-17(19)10-11-27(2)21(18)7-9-25(27)35-26(31)20-13-16(36(29,32)33)5-8-22(20)28/h5,8,12-14,17-18,21,25,30H,3-4,6-7,9-11H2,1-2H3,(H2,29,32,33)/t17?,18?,21?,25-,27-/m0/s1
• InChIKey: YNKLJFALQFCGGP-DLOWVTGWSA-N
• XLogP: 5.17
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-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-chloro-5-sulfamoylbenzoate (CID 68821710) 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-chloro-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-chloro-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-chloro-5-sulfamoylbenzoate is CCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)ccc1Cl.

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-chloro-5-sulfamoylbenzoate?

The InChIKey is YNKLJFALQFCGGP-DLOWVTGWSA-N. The full InChI is InChI=1S/C27H32ClNO6S/c1-3-34-24-14-19-15(12-23(24)30)4-6-18-17(19)10-11-27(2)21(18)7-9-25(27)35-26(31)20-13-16(36(29,32)33)5-8-22(20)28/h5,8,12-14,17-18,21,25,30H,3-4,6-7,9-11H2,1-2H3,(H2,29,32,33)/t17?,18?,21?,25-,27-/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-chloro-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-chloro-5-sulfamoylbenzoate has a molecular weight of 534.07 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 68821710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).