(2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C51H73N3O6 — CID 162837877

About (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162837877) has the molecular formula C51H73N3O6 and a molecular weight of 824.16 g/mol. Its IUPAC name is (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 162837877
• Molecular Formula: C51H73N3O6
• Molecular Weight: 824.16 g/mol
• Exact Mass: 823.55
• IUPAC Name: (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: CNCc1cc(O)cc([C@@H]2C[C@@]3(C)[C@@H]([C@@H](NC[C@H](C)O)C[C@@]4(C)[C@H]3CCC3=C([C@H](C)C[C@@H](O)[C@@H]5O[C@]5(C)[C@H]5CCC[C@H]5c5cccc(N)c5)C(=O)C[C@@]34C)C(C)(C)C2=O)c1
• InChI: InChI=1S/C51H73N3O6/c1-28(18-40(57)46-51(8,60-46)37-15-11-14-35(37)31-12-10-13-33(52)21-31)43-38-16-17-42-48(5)23-36(32-19-30(27-53-9)20-34(56)22-32)45(59)47(3,4)44(48)39(54-26-29(2)55)24-50(42,7)49(38,6)25-41(43)58/h10,12-13,19-22,28-29,35-37,39-40,42,44,46,53-57H,11,14-18,23-27,52H2,1-9H3/t28-,29+,35+,36+,37+,39+,40-,42+,44+,46+,48-,49+,50+,51-/m1/s1
• InChIKey: WVIWOMSPWKOCEG-OETHWYEASA-N
• XLogP: 7.96
• TPSA: 157.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.16
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162837877) is (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CNCc1cc(O)cc([C@@H]2C[C@@]3(C)[C@@H]([C@@H](NC[C@H](C)O)C[C@@]4(C)[C@H]3CCC3=C([C@H](C)C[C@@H](O)[C@@H]5O[C@]5(C)[C@H]5CCC[C@H]5c5cccc(N)c5)C(=O)C[C@@]34C)C(C)(C)C2=O)c1.

What is the InChIKey of (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is WVIWOMSPWKOCEG-OETHWYEASA-N. The full InChI is InChI=1S/C51H73N3O6/c1-28(18-40(57)46-51(8,60-46)37-15-11-14-35(37)31-12-10-13-33(52)21-31)43-38-16-17-42-48(5)23-36(32-19-30(27-53-9)20-34(56)22-32)45(59)47(3,4)44(48)39(54-26-29(2)55)24-50(42,7)49(38,6)25-41(43)58/h10,12-13,19-22,28-29,35-37,39-40,42,44,46,53-57H,11,14-18,23-27,52H2,1-9H3/t28-,29+,35+,36+,37+,39+,40-,42+,44+,46+,48-,49+,50+,51-/m1/s1.

What are the key properties of (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

(2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 824.16 g/mol, XLogP of 7.96, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,8S,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162837877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).