1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C31H42N2O3 — CID 163587899

About 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 163587899) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• PubChem CID: 163587899
• Molecular Formula: C31H42N2O3
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.32
• IUPAC Name: 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• SMILES: CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(N)=C(/C=N/c5cccc(O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C31H42N2O3/c1-6-27(36)31(5)18(2)12-24-23-11-10-20-13-25(32)19(17-33-21-8-7-9-22(34)14-21)15-29(20,3)28(23)26(35)16-30(24,31)4/h7-9,13-14,17-18,23-24,26,28,34-35H,6,10-12,15-16,32H2,1-5H3/b33-17+/t18-,23+,24+,26+,28-,29+,30+,31-/m1/s1
• InChIKey: SYTJTFABDBZTMQ-CDISVWJKSA-N
• XLogP: 6.08
• TPSA: 95.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 163587899) is 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

What is the SMILES notation for 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The canonical SMILES for 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(N)=C(/C=N/c5cccc(O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The InChIKey is SYTJTFABDBZTMQ-CDISVWJKSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-6-27(36)31(5)18(2)12-24-23-11-10-20-13-25(32)19(17-33-21-8-7-9-22(34)14-21)15-29(20,3)28(23)26(35)16-30(24,31)4/h7-9,13-14,17-18,23-24,26,28,34-35H,6,10-12,15-16,32H2,1-5H3/b33-17+/t18-,23+,24+,26+,28-,29+,30+,31-/m1/s1.

What are the key properties of 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 490.69 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 163587899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).