1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C32H36F2O7 — CID 146440349

IUPAC1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2O7/c1-30-16-27(37)32(34)23(15-25(33)24-14-20(35)12-13-31(24,32)2)21(30)8-9-22(30)26(36)18-41-29(39)11-10-28(38)40-17-19-6-4-3-5-7-19/h3-7,12-14,21-23,25,27,37H,8-11,15-18H2,1-2H3/t21?,22-,23+,25+,27+,30+,31+,32+/m1/s1
InChIKeyKLBOJHWARCCAPV-GXBDMEKJSA-N
MW570.63 g/mol
LogP4.56
Rot. Bonds8

About 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 146440349) has the molecular formula C32H36F2O7 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
PubChem CID146440349
Molecular FormulaC32H36F2O7
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2O7/c1-30-16-27(37)32(34)23(15-25(33)24-14-20(35)12-13-31(24,32)2)21(30)8-9-22(30)26(36)18-41-29(39)11-10-28(38)40-17-19-6-4-3-5-7-19/h3-7,12-14,21-23,25,27,37H,8-11,15-18H2,1-2H3/t21?,22-,23+,25+,27+,30+,31+,32+/m1/s1
InChIKeyKLBOJHWARCCAPV-GXBDMEKJSA-N
XLogP4.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate with MolForge

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Related Compounds

[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;2-hydroxybenzoic acid
CID 66629344
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
2-aminoacetic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 66808858
2-aminobutanoic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 69106020
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;7,9-dihydro-3H-purine-2,6,8-trione
CID 66729508
17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 123494400
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70360360

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 146440349) is 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
The InChIKey is KLBOJHWARCCAPV-GXBDMEKJSA-N. The full InChI is InChI=1S/C32H36F2O7/c1-30-16-27(37)32(34)23(15-25(33)24-14-20(35)12-13-31(24,32)2)21(30)8-9-22(30)26(36)18-41-29(39)11-10-28(38)40-17-19-6-4-3-5-7-19/h3-7,12-14,21-23,25,27,37H,8-11,15-18H2,1-2H3/t21?,22-,23+,25+,27+,30+,31+,32+/m1/s1.
What are the key properties of 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?
1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 570.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 146440349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).