(4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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

C52H72N2O6 — CID 162823490

IUPAC(4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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
SMILESCc1cc(C)cc(Cc2c(CCO)n(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)c3cc[nH]c23)c1
InChIInChI=1S/C52H72N2O6/c1-29-22-30(2)24-32(23-29)26-34-36(17-21-55)54(37-16-20-53-44(34)37)28-35-43-42(31(3)25-38(56)47-48(4,5)60-47)39(57)27-51(43,8)50(7)19-14-40-49(6,46(50)45(35)59)18-15-41(58)52(40,9)33-12-10-11-13-33/h16,20,22-24,31,33,35,38,40,45-47,53,55-56,59H,10-15,17-19,21,25-28H2,1-9H3/t31-,35+,38-,40-,45-,46-,47-,49-,50+,51+,52+/m1/s1
InChIKeyPKWSCAULDFTKPT-SOGGBUACSA-N
MW821.16 g/mol
LogP9.14
Rot. Bonds11

About (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 162823490) has the molecular formula C52H72N2O6 and a molecular weight of 821.16 g/mol. Its IUPAC name is (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 CID162823490
Molecular FormulaC52H72N2O6
Molecular Weight821.16 g/mol
Exact Mass820.54
IUPAC Name(4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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
SMILESCc1cc(C)cc(Cc2c(CCO)n(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)c3cc[nH]c23)c1
InChIInChI=1S/C52H72N2O6/c1-29-22-30(2)24-32(23-29)26-34-36(17-21-55)54(37-16-20-53-44(34)37)28-35-43-42(31(3)25-38(56)47-48(4,5)60-47)39(57)27-51(43,8)50(7)19-14-40-49(6,46(50)45(35)59)18-15-41(58)52(40,9)33-12-10-11-13-33/h16,20,22-24,31,33,35,38,40,45-47,53,55-56,59H,10-15,17-19,21,25-28H2,1-9H3/t31-,35+,38-,40-,45-,46-,47-,49-,50+,51+,52+/m1/s1
InChIKeyPKWSCAULDFTKPT-SOGGBUACSA-N
XLogP9.14
TPSA128.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.16
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 162823490) is (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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(Cc2c(CCO)n(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)c3cc[nH]c23)c1.
What is the InChIKey of (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 PKWSCAULDFTKPT-SOGGBUACSA-N. The full InChI is InChI=1S/C52H72N2O6/c1-29-22-30(2)24-32(23-29)26-34-36(17-21-55)54(37-16-20-53-44(34)37)28-35-43-42(31(3)25-38(56)47-48(4,5)60-47)39(57)27-51(43,8)50(7)19-14-40-49(6,46(50)45(35)59)18-15-41(58)52(40,9)33-12-10-11-13-33/h16,20,22-24,31,33,35,38,40,45-47,53,55-56,59H,10-15,17-19,21,25-28H2,1-9H3/t31-,35+,38-,40-,45-,46-,47-,49-,50+,51+,52+/m1/s1.
What are the key properties of (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 821.16 g/mol, XLogP of 9.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8S,9R,10R,11S,12R,14R)-4-cyclopentyl-17-[(2R,4R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-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 162823490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).