[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H40F2O5S — CID 11466987

IUPAC[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C(F)(F)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H40F2O5S/c1-19(33)37-21-14-16-27(2)20(18-21)10-11-23-24-12-13-26(28(24,3)17-15-25(23)27)29(4,34)30(31,32)38(35,36)22-8-6-5-7-9-22/h5-10,21,23-26,34H,11-18H2,1-4H3/t21-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyAPTZQJCQIVYESB-HOIKMHIUSA-N
MW550.71 g/mol
LogP6.31
Rot. Bonds5

About [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11466987) has the molecular formula C30H40F2O5S and a molecular weight of 550.71 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11466987
Molecular FormulaC30H40F2O5S
Molecular Weight550.71 g/mol
Exact Mass550.26
IUPAC Name[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C(F)(F)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H40F2O5S/c1-19(33)37-21-14-16-27(2)20(18-21)10-11-23-24-12-13-26(28(24,3)17-15-25(23)27)29(4,34)30(31,32)38(35,36)22-8-6-5-7-9-22/h5-10,21,23-26,34H,11-18H2,1-4H3/t21-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyAPTZQJCQIVYESB-HOIKMHIUSA-N
XLogP6.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11466987) is [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C(F)(F)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is APTZQJCQIVYESB-HOIKMHIUSA-N. The full InChI is InChI=1S/C30H40F2O5S/c1-19(33)37-21-14-16-27(2)20(18-21)10-11-23-24-12-13-26(28(24,3)17-15-25(23)27)29(4,34)30(31,32)38(35,36)22-8-6-5-7-9-22/h5-10,21,23-26,34H,11-18H2,1-4H3/t21-,23-,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 550.71 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11466987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).