[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C28H35NO7S — CID 91227252

About [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 91227252) has the molecular formula C28H35NO7S and a molecular weight of 529.66 g/mol. Its IUPAC name is [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

• Compound Name: [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
• PubChem CID: 91227252
• Molecular Formula: C28H35NO7S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.21
• IUPAC Name: [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
• SMILES: COc1cc(C=C2CC3C4CCc5cc(OS(N)(=O)=O)ccc5C4CC[C@]3(C)[C@H]2O)cc(OC)c1OC
• InChI: InChI=1S/C28H35NO7S/c1-28-10-9-21-20-8-6-19(36-37(29,31)32)14-17(20)5-7-22(21)23(28)15-18(27(28)30)11-16-12-24(33-2)26(35-4)25(13-16)34-3/h6,8,11-14,21-23,27,30H,5,7,9-10,15H2,1-4H3,(H2,29,31,32)/t21?,22?,23?,27-,28-/m0/s1
• InChIKey: NGMOSIQFWIUINX-NJSQIBGVSA-N
• XLogP: 4.21
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 91227252) is [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

What is the SMILES notation for [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The canonical SMILES for [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is COc1cc(C=C2CC3C4CCc5cc(OS(N)(=O)=O)ccc5C4CC[C@]3(C)[C@H]2O)cc(OC)c1OC.

What is the InChIKey of [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

The InChIKey is NGMOSIQFWIUINX-NJSQIBGVSA-N. The full InChI is InChI=1S/C28H35NO7S/c1-28-10-9-21-20-8-6-19(36-37(29,31)32)14-17(20)5-7-22(21)23(28)15-18(27(28)30)11-16-12-24(33-2)26(35-4)25(13-16)34-3/h6,8,11-14,21-23,27,30H,5,7,9-10,15H2,1-4H3,(H2,29,31,32)/t21?,22?,23?,27-,28-/m0/s1.

What are the key properties of [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?

[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 529.66 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 91227252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).