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

C29H36F2O7S — CID 11577737

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)SC2CCOC2=O)[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/C29H36F2O7S/c1-5-6-23(34)38-29(25(36)39-21-8-10-37-24(21)35)15(2)11-17-18-13-20(30)19-12-16(32)7-9-26(19,3)28(18,31)22(33)14-27(17,29)4/h7,9,12,15,17-18,20-22,33H,5-6,8,10-11,13-14H2,1-4H3/t15-,17+,18+,20+,21?,22+,26+,27+,28+,29+/m1/s1
InChIKeyHADXYKVIFRTAES-VAFVXERBSA-N
MW566.66 g/mol
LogP4.21
Rot. Bonds5

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 11577737) has the molecular formula C29H36F2O7S and a molecular weight of 566.66 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID11577737
Molecular FormulaC29H36F2O7S
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)SC2CCOC2=O)[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/C29H36F2O7S/c1-5-6-23(34)38-29(25(36)39-21-8-10-37-24(21)35)15(2)11-17-18-13-20(30)19-12-16(32)7-9-26(19,3)28(18,31)22(33)14-27(17,29)4/h7,9,12,15,17-18,20-22,33H,5-6,8,10-11,13-14H2,1-4H3/t15-,17+,18+,20+,21?,22+,26+,27+,28+,29+/m1/s1
InChIKeyHADXYKVIFRTAES-VAFVXERBSA-N
XLogP4.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(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,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate
CID 87697943
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 87697955
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1,3-thiazole-4-carboxylate
CID 87698582
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87975157
[(8S,10S,11S,13S)-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] propanoate
CID 46781971
[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91866763
(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,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
[(8S,10S,11S,13S)-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] propanoate
CID 46781627
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-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] propanoate
CID 87622405
[(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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 11577737) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)SC2CCOC2=O)[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 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is HADXYKVIFRTAES-VAFVXERBSA-N. The full InChI is InChI=1S/C29H36F2O7S/c1-5-6-23(34)38-29(25(36)39-21-8-10-37-24(21)35)15(2)11-17-18-13-20(30)19-12-16(32)7-9-26(19,3)28(18,31)22(33)14-27(17,29)4/h7,9,12,15,17-18,20-22,33H,5-6,8,10-11,13-14H2,1-4H3/t15-,17+,18+,20+,21?,22+,26+,27+,28+,29+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 566.66 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-oxooxolan-3-yl)sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 11577737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).