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

C50H69NO5 — CID 162834138

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

17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162834138) has the molecular formula C50H69NO5 and a molecular weight of 764.10 g/mol. Its IUPAC name is 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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: 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 162834138
• Molecular Formula: C50H69NO5
• Molecular Weight: 764.10 g/mol
• Exact Mass: 763.52
• IUPAC Name: 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: CC(C)Cc1cc(N)cc(C2CCCC2C2(C)OC2C(O)CC(C)C2=C3CCC4C5(C)CC(c6cccc(O)c6)C(=O)C(C)(C)C5CCC4(C)C3(C)CC2=O)c1
• InChI: InChI=1S/C50H69NO5/c1-28(2)20-30-22-32(24-33(51)23-30)35-14-11-15-37(35)50(9)45(56-50)39(53)21-29(3)43-38-16-17-42-47(6)26-36(31-12-10-13-34(52)25-31)44(55)46(4,5)41(47)18-19-48(42,7)49(38,8)27-40(43)54/h10,12-13,22-25,28-29,35-37,39,41-42,45,52-53H,11,14-21,26-27,51H2,1-9H3
• InChIKey: HQIJPVZOSKECRP-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 113.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.10
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162834138) is 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CC(C)Cc1cc(N)cc(C2CCCC2C2(C)OC2C(O)CC(C)C2=C3CCC4C5(C)CC(c6cccc(O)c6)C(=O)C(C)(C)C5CCC4(C)C3(C)CC2=O)c1.

What is the InChIKey of 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 HQIJPVZOSKECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69NO5/c1-28(2)20-30-22-32(24-33(51)23-30)35-14-11-15-37(35)50(9)45(56-50)39(53)21-29(3)43-38-16-17-42-47(6)26-36(31-12-10-13-34(52)25-31)44(55)46(4,5)41(47)18-19-48(42,7)49(38,8)27-40(43)54/h10,12-13,22-25,28-29,35-37,39,41-42,45,52-53H,11,14-21,26-27,51H2,1-9H3.

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

17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 764.10 g/mol, XLogP of 10.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[3-[2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 162834138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).