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

C51H68N2O6 — CID 163138299

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

(4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 163138299) has the molecular formula C51H68N2O6 and a molecular weight of 805.11 g/mol. Its IUPAC name is (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 163138299
• Molecular Formula: C51H68N2O6
• Molecular Weight: 805.11 g/mol
• Exact Mass: 804.51
• IUPAC Name: (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: Cc1cc(C)cc(C(=CO)C2=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]5[C@](C)(CCC(=O)[C@@]5(C)C5CCCC5)[C@@H]4[C@@H]3O)C3C=CN=C23)c1
• InChI: InChI=1S/C51H68N2O6/c1-28-20-29(2)22-31(21-28)35(27-54)33-25-53(36-16-19-52-43(33)36)26-34-42-41(30(3)23-37(55)46-47(4,5)59-46)38(56)24-50(42,8)49(7)18-14-39-48(6,45(49)44(34)58)17-15-40(57)51(39,9)32-12-10-11-13-32/h16,19-22,25,27,30,32,34,36-37,39,44-46,54-55,58H,10-15,17-18,23-24,26H2,1-9H3/t30-,34+,36?,37-,39-,44-,45+,46+,48+,49+,50-,51+/m1/s1
• InChIKey: IUVXIXOTFLLXFZ-NQSMYNFFSA-N
• XLogP: 9.17
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.11
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 163138299) is (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

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

The canonical SMILES for (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is Cc1cc(C)cc(C(=CO)C2=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]5[C@](C)(CCC(=O)[C@@]5(C)C5CCCC5)[C@@H]4[C@@H]3O)C3C=CN=C23)c1.

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

The InChIKey is IUVXIXOTFLLXFZ-NQSMYNFFSA-N. The full InChI is InChI=1S/C51H68N2O6/c1-28-20-29(2)22-31(21-28)35(27-54)33-25-53(36-16-19-52-43(33)36)26-34-42-41(30(3)23-37(55)46-47(4,5)59-46)38(56)24-50(42,8)49(7)18-14-39-48(6,45(49)44(34)58)17-15-40(57)51(39,9)32-12-10-11-13-32/h16,19-22,25,27,30,32,34,36-37,39,44-46,54-55,58H,10-15,17-18,23-24,26H2,1-9H3/t30-,34+,36?,37-,39-,44-,45+,46+,48+,49+,50-,51+/m1/s1.

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

(4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 805.11 g/mol, XLogP of 9.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,8S,9S,10S,11S,12R,14S)-4-cyclopentyl-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[1-(3,5-dimethylphenyl)-2-hydroxyethenyl]-3aH-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 163138299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).