(2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C53H74N2O7 — CID 163144503

About (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 163144503) has the molecular formula C53H74N2O7 and a molecular weight of 851.18 g/mol. Its IUPAC name is (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 163144503
• Molecular Formula: C53H74N2O7
• Molecular Weight: 851.18 g/mol
• Exact Mass: 850.55
• IUPAC Name: (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: Cc1cc(CC2=CN(C[C@@H]3C4=C([C@H](C)C[C@@H](O)[C@@H]5OC5(C)C)C(=O)C[C@@]4(C)[C@@]4(C)CC[C@@H]5C(C)(C)C(=O)[C@H](CCCO)C[C@@]5(C)[C@@H]4[C@@H]3O)C3C=CN=C23)cc(C2CCOCC2)c1
• InChI: InChI=1S/C53H74N2O7/c1-30-21-32(24-35(22-30)33-14-19-61-20-15-33)25-36-28-55(38-13-17-54-44(36)38)29-37-43-42(31(2)23-39(57)48-50(5,6)62-48)40(58)27-53(43,9)52(8)16-12-41-49(3,4)47(60)34(11-10-18-56)26-51(41,7)46(52)45(37)59/h13,17,21-22,24,28,31,33-34,37-39,41,45-46,48,56-57,59H,10-12,14-16,18-20,23,25-27,29H2,1-9H3/t31-,34-,37-,38?,39-,41-,45-,46+,48+,51-,52+,53-/m1/s1
• InChIKey: LAEYBMDUMCZYEL-IOLVYFBFSA-N
• XLogP: 8.23
• TPSA: 132.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 163144503) is (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is Cc1cc(CC2=CN(C[C@@H]3C4=C([C@H](C)C[C@@H](O)[C@@H]5OC5(C)C)C(=O)C[C@@]4(C)[C@@]4(C)CC[C@@H]5C(C)(C)C(=O)[C@H](CCCO)C[C@@]5(C)[C@@H]4[C@@H]3O)C3C=CN=C23)cc(C2CCOCC2)c1.

What is the InChIKey of (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is LAEYBMDUMCZYEL-IOLVYFBFSA-N. The full InChI is InChI=1S/C53H74N2O7/c1-30-21-32(24-35(22-30)33-14-19-61-20-15-33)25-36-28-55(38-13-17-54-44(36)38)29-37-43-42(31(2)23-39(57)48-50(5,6)62-48)40(58)27-53(43,9)52(8)16-12-41-49(3,4)47(60)34(11-10-18-56)26-51(41,7)46(52)45(37)59/h13,17,21-22,24,28,31,33-34,37-39,41,45-46,48,56-57,59H,10-12,14-16,18-20,23,25-27,29H2,1-9H3/t31-,34-,37-,38?,39-,41-,45-,46+,48+,51-,52+,53-/m1/s1.

What are the key properties of (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

(2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 851.18 g/mol, XLogP of 8.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,9S,10R,11S,12S,14S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-2-(3-hydroxypropyl)-4,4,8,10,14-pentamethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 163144503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).