[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate

C29H38F2O8 — CID 70586185

IUPAC[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]1(OC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C29H38F2O8/c1-6-8-24(35)38-15-23(34)29(39-25(36)37-7-2)16(3)11-18-19-13-21(30)20-12-17(32)9-10-26(20,4)28(19,31)22(33)14-27(18,29)5/h9-10,12,16,18-19,21-22,33H,6-8,11,13-15H2,1-5H3/t16-,18+,19+,21+,22+,26+,27+,28+,29+/m1/s1
InChIKeyNLUJTIMGEARZDO-VZQPBAOISA-N
MW552.61 g/mol
LogP4.38
Rot. Bonds7

About [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate (PubChem CID 70586185) has the molecular formula C29H38F2O8 and a molecular weight of 552.61 g/mol. Its IUPAC name is [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
PubChem CID70586185
Molecular FormulaC29H38F2O8
Molecular Weight552.61 g/mol
Exact Mass552.25
IUPAC Name[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]1(OC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C29H38F2O8/c1-6-8-24(35)38-15-23(34)29(39-25(36)37-7-2)16(3)11-18-19-13-21(30)20-12-17(32)9-10-26(20,4)28(19,31)22(33)14-27(18,29)5/h9-10,12,16,18-19,21-22,33H,6-8,11,13-15H2,1-5H3/t16-,18+,19+,21+,22+,26+,27+,28+,29+/m1/s1
InChIKeyNLUJTIMGEARZDO-VZQPBAOISA-N
XLogP4.38
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate with MolForge

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Related Compounds

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 70585136
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate
CID 70584476
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-butoxycarbonyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 70583287
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70585984
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 70584485
[(6S,8S,9R,10S,13S,14S,16R,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] pentanoate
CID 22794986
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(iodomethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 10031833
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67318778

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate (CID 70586185) is [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)[C@@]1(OC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
The InChIKey is NLUJTIMGEARZDO-VZQPBAOISA-N. The full InChI is InChI=1S/C29H38F2O8/c1-6-8-24(35)38-15-23(34)29(39-25(36)37-7-2)16(3)11-18-19-13-21(30)20-12-17(32)9-10-26(20,4)28(19,31)22(33)14-27(18,29)5/h9-10,12,16,18-19,21-22,33H,6-8,11,13-15H2,1-5H3/t16-,18+,19+,21+,22+,26+,27+,28+,29+/m1/s1.
What are the key properties of [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate?
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate has a molecular weight of 552.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate is sourced from PubChem (CID 70586185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).