17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C50H69N2O7+ — CID 163181335

About 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 163181335) has the molecular formula C50H69N2O7+ and a molecular weight of 810.11 g/mol. Its IUPAC name is 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 163181335
• Molecular Formula: C50H69N2O7+
• Molecular Weight: 810.11 g/mol
• Exact Mass: 809.51
• IUPAC Name: 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: Cc1cc(CC2=C[NH+](CC3C4=C(C(C)CC(O)C5OC5(C)C)C(=O)CC4(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4C3O)C3C=CN=C23)cc(C2(O)CCOCC2)c1
• InChI: InChI=1S/C50H68N2O7/c1-28-20-30(24-32(21-28)50(57)15-18-58-19-16-50)23-31-26-52(34-12-17-51-41(31)34)27-33-40-39(29(2)22-35(53)44-46(5,6)59-44)36(54)25-49(40,9)48(8)14-10-37-45(3,4)38(55)11-13-47(37,7)43(48)42(33)56/h12,17,20-21,24,26,29,33-35,37,42-44,53,56-57H,10-11,13-16,18-19,22-23,25,27H2,1-9H3/p+1
• InChIKey: ZFJADBKTDVKQSK-UHFFFAOYSA-O
• XLogP: 5.91
• TPSA: 133.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.11
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 163181335) is 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is Cc1cc(CC2=C[NH+](CC3C4=C(C(C)CC(O)C5OC5(C)C)C(=O)CC4(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4C3O)C3C=CN=C23)cc(C2(O)CCOCC2)c1.

What is the InChIKey of 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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 ZFJADBKTDVKQSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H68N2O7/c1-28-20-30(24-32(21-28)50(57)15-18-58-19-16-50)23-31-26-52(34-12-17-51-41(31)34)27-33-40-39(29(2)22-35(53)44-46(5,6)59-44)36(54)25-49(40,9)48(8)14-10-37-45(3,4)38(55)11-13-47(37,7)43(48)42(33)56/h12,17,20-21,24,26,29,33-35,37,42-44,53,56-57H,10-11,13-16,18-19,22-23,25,27H2,1-9H3/p+1.

What are the key properties of 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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 810.11 g/mol, XLogP of 5.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-12-[[6-[[3-(4-hydroxyoxan-4-yl)-5-methylphenyl]methyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-4-yl]methyl]-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 163181335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).