[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate

C28H33ClFNO6 — CID 16738776

IUPAC[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)c2cccn2C)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H33ClFNO6/c1-15-11-17-18-13-20(30)19-12-16(32)8-9-25(19,2)27(18,29)22(33)14-26(17,3)28(15,24(35)36-5)37-23(34)21-7-6-10-31(21)4/h6-10,12,15,17-18,20,22,33H,11,13-14H2,1-5H3/t15-,17?,18?,20+,22+,25+,26+,27+,28+/m1/s1
InChIKeyANOHFAIXWDUBOL-YAFBRROESA-N
MW534.02 g/mol
LogP3.93
Rot. Bonds3

About [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate

[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 16738776) has the molecular formula C28H33ClFNO6 and a molecular weight of 534.02 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
PubChem CID16738776
Molecular FormulaC28H33ClFNO6
Molecular Weight534.02 g/mol
Exact Mass533.20
IUPAC Name[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)c2cccn2C)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H33ClFNO6/c1-15-11-17-18-13-20(30)19-12-16(32)8-9-25(19,2)27(18,29)22(33)14-26(17,3)28(15,24(35)36-5)37-23(34)21-7-6-10-31(21)4/h6-10,12,15,17-18,20,22,33H,11,13-14H2,1-5H3/t15-,17?,18?,20+,22+,25+,26+,27+,28+/m1/s1
InChIKeyANOHFAIXWDUBOL-YAFBRROESA-N
XLogP3.93
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 10144270
methyl 9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 13066505
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylpyrrole-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87607990
[(8S,10S,13S,14S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
CID 91425434
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70470014
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70423821
ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18394569
[(6S,8S,9R,10S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70520424
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 10282079
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate
CID 10120198

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate (CID 16738776) is [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate is COC(=O)[C@@]1(OC(=O)c2cccn2C)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ANOHFAIXWDUBOL-YAFBRROESA-N. The full InChI is InChI=1S/C28H33ClFNO6/c1-15-11-17-18-13-20(30)19-12-16(32)8-9-25(19,2)27(18,29)22(33)14-26(17,3)28(15,24(35)36-5)37-23(34)21-7-6-10-31(21)4/h6-10,12,15,17-18,20,22,33H,11,13-14H2,1-5H3/t15-,17?,18?,20+,22+,25+,26+,27+,28+/m1/s1.
What are the key properties of [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate?
[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 16738776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).