[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate

C27H31NO5S — CID 87787394

IUPAC[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
SMILESC=CC12CCC3=C(C=C=C(O)C3)C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H31NO5S/c1-3-27-15-12-18-16-19(29)6-9-21(18)22(27)13-14-26(2)23(27)10-11-24(26)33-25(30)17-4-7-20(8-5-17)34(28,31)32/h3-5,7-9,22-24,29H,1,10-16H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1
InChIKeyJEPLOCJMDUFKBT-GGWLXUJESA-N
MW481.61 g/mol
LogP4.95
Rot. Bonds4

About [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate

[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate (PubChem CID 87787394) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
PubChem CID87787394
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
SMILESC=CC12CCC3=C(C=C=C(O)C3)C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H31NO5S/c1-3-27-15-12-18-16-19(29)6-9-21(18)22(27)13-14-26(2)23(27)10-11-24(26)33-25(30)17-4-7-20(8-5-17)34(28,31)32/h3-5,7-9,22-24,29H,1,10-16H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1
InChIKeyJEPLOCJMDUFKBT-GGWLXUJESA-N
XLogP4.95
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?
The IUPAC name of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate (CID 87787394) is [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate.
What is the SMILES notation for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?
The canonical SMILES for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate is C=CC12CCC3=C(C=C=C(O)C3)C1CC[C@@]1(C)C2CC[C@@H]1OC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?
The InChIKey is JEPLOCJMDUFKBT-GGWLXUJESA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-27-15-12-18-16-19(29)6-9-21(18)22(27)13-14-26(2)23(27)10-11-24(26)33-25(30)17-4-7-20(8-5-17)34(28,31)32/h3-5,7-9,22-24,29H,1,10-16H2,2H3,(H2,28,31,32)/t22?,23?,24-,26-,27?/m0/s1.
What are the key properties of [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate?
[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate has a molecular weight of 481.61 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-4,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate is sourced from PubChem (CID 87787394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).